AG001RFX

159858-22-7 | L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-

AG001RFX

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CAS Number	159858-22-7
Catalog Number	AG001RFX(AGN-PC-0Q7SAQ)
Chemical Name	L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-
IUPAC Name	9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
InChI	InChI=1S/C33H39N5O6/c1-20(2)29(38-33(43)44-19-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27)31(41)37-28(12-7-17-35-32(34)42)30(40)36-22-15-13-21(18-39)14-16-22/h3-6,8-11,13-16,20,27-29,39H,7,12,17-19H2,1-2H3,(H,36,40)(H,37,41)(H,38,43)(H3,34,35,42)/t28-,29-/m0/s1
InChI Key	DALMAZHDNFCDRP-VMPREFPWSA-N
MDL Number	MFCD22417106
Molecular Formula	C33H39N5O6
Molecular Weight	601.6927
SMILES	C1=CC=CC=2C3=CC=CC=C3C(C12)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO
Synonyms	Fmoc-Val-Cit-PAB, 159858-22-7, Fmoc-Val-Cit-PAB-OH, (9H-fluoren-9-yl)methyl ((S)-1-(((S)-1-((4-(hydroxymethyl)phenyl)amino)-1-oxo-5-ureidopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamate, ADC linker, SCHEMBL10066102, KS-00000RLW, DALMAZHDNFCDRP-VMPREFPWSA-N, BCP13071, MFCD22417106, AKOS027326641, ZINC113079832, CS-5170, BP-23219, HY-19318, FT-0774455, L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N~5~-carbamoyl-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-carbamoyl-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide, (9H-fluoren-9-yl)methyl (S)-1-((S)-1-(4-(hydroxymethyl)phenylamino)-1-oxo-5-ureidopentan-2-ylamino)-3-methyl-1-oxobutan-2-,

Complexity	948
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	601.29g/mol
Formal Charge	0
Heavy Atom Count	44
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	601.704g/mol
Monoisotopic Mass	601.29g/mol
Rotatable Bond Count	14
Topological Polar Surface Area	172A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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