AG000UC7

130370-60-4 | Butanediamide, N4-hydroxy-N1-[(1S)-2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-[(2-thienylthio)methyl]-, (2R,3S)-

AG000UC7

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CAS Number	130370-60-4
Catalog Number	AG000UC7(AGN-PC-0PJ7TP)
Chemical Name	Butanediamide, N4-hydroxy-N1-[(1S)-2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-[(2-thienylthio)methyl]-, (2R,3S)-
IUPAC Name	(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide
InChI	InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
InChI Key	XFILPEOLDIKJHX-QYZOEREBSA-N
MDL Number	MFCD00866533
Molecular Formula	C23H31N3O4S2
Molecular Weight	477.6399
SMILES	ONC([C@H]([C@H](C(=O)N[C@H](C(=O)NC)CC1=CC=CC=C1)CC(C)C)CSC=1SC=CC1)=O
UNII	BK349F52C9
Synonyms	(4-(N-hydroxyamino)-2-isobutyl-3-(thiophen-2-ylthiomethyl)succinyl)phenylalanine-N-methylamide, batimastat, BB 94, BB-94, BB94 cpd, batimastat, 130370-60-4, BB-94, Batimastat (BB-94), BB 94, UNII-BK349F52C9, BB94, Batimastat(BB-94), C23H31N3O4S2, CHEMBL279786, BK349F52C9, MFCD00866533, 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, Butanediamide, N4-hydroxy-N1-(2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl)-2-(2-methylpropyl)-3-((2-thienylthio)methyl)-, (2R-(1(S*),2R*,3S*))-, (2S,3R)-5-Methyl-3-(((alphaS)-alpha-(methylcarbamoyl)phenethyl)carbamoyl)-2-((2-thienylthio)methyl)hexanohydroxamic acid, (2R)-N-[(1S)-1-benzyl-2-(methylamino)-2-oxo-ethyl]-2-[(1S)-2-(hydroxyamino)-2-oxo-1-(2-thienylsulfanylmethyl)ethyl]-4-methyl-pentanamide, (2R,3S)-N-hydroxy-N'-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide, Butanediamide, N(sup 4)-hydroxy-N(sup 1)-(2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl)-2-(2-methylpropyl)-3-((2-thienylthio)methyl)-, (2R-(1(S*),2R*,3S*))-, Butanediamide, N4-hydroxy-N1-[(1S)-2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-[(2-thienylthio)methyl]-, (2R,3S)-, SMR002530309, Batimastat [USAN:BAN:INN], Batimastat [USAN:INN:BAN], AC1NSFYO, 1rm8, Batimastat (USAN/INN), BATIMASTAT; BB94, SCHEMBL4332, Batimastat (MMP Inhibitor), MLS006010631, MLS006011226, GTPL5145, Batimastat, >=98% (HPLC), CTK8E8474, DTXSID20156497, ISV-120, ISV-615, 2j83, BB-99, (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide, BB94, BB-94, EX-A1671, ZINC3789788, 2251AH, BDBM50063918, s7155, AKOS024457355, CS-1655, DB03880, QC-8335, SB16497, (4-(N-hydroxyamino)-2-isobutyl-3-(thiophen-2-ylthiomethyl)succinyl)phenylalanine-N-methylamide, KS-000001A9, NCGC00346877-01, AN-32348, HY-13564, LS-45637, AB0097216, RT-011417, A2577, FT-0696362, A12985, D03061, 370B604, J-005800, BRD-K82818427-001-01-4, BRD-K82818427-001-04-8, (2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-((S)-1-methylcarbamoyl-2-phenyl-ethyl)-3-(thiophen-2-ylsulfanylmethyl)-succinamide, (2R,3S)-N~1~-[(1S)-1-benzyl-2-(methylamino)-2-oxoethyl]-N~4~-hydroxy-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide, (2r,3s)-n4-hydroxy-n1-[(1S)-2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-[(2-thienylthio)methyl]butanediamide, (2S,3R)-N-hydroxy-N'-[(2S)-1-methylamino-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide, (2S,3R)-N1-hydroxy-3-isobutyl-N4-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-((thiophen-2-ylthio)methyl)succinamide, 4-Methyl-2-[1-methyl-2-(thiophen-2-ylsulfanyl)-ethyl]-pentanoic acid (1-methylcarbamoyl-2-phenyl-ethyl)-amide, BB-94; (2R,3S)-N4-Hydroxy-N1-[(1S)-2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-[(2-thienylthio)methyl]butanediamide, DSX, N*4*-Hydroxy-2-isobutyl-N*1*-(1-methylcarbamoyl-2-phenyl-ethyl)-3-(thiophen-2-ylsulfanylmethyl)-succinamide, BB94 cpd, D0P8YC, 4-Bromo-2-(piperidin-4-yl)thiazole, C23-H31-N3-O4-S2, CID5362422, C080985, BAT,

Complexity	614
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	477.176g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	477.638g/mol
Monoisotopic Mass	477.176g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	161A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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