AG0035SH

646502-53-6 | Maleimidocaproyl-valine-citrulline-p-aminobenzyloxycarbonyl monomethylauristatin E

AG0035SH

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CAS Number	646502-53-6
Catalog Number	AG0035SH(AGN-PC-0TDDY9)
Chemical Name	Maleimidocaproyl-valine-citrulline-p-aminobenzyloxycarbonyl monomethylauristatin E
IUPAC Name	[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
InChI	InChI=1S/C68H105N11O15/c1-15-43(8)59(51(92-13)38-55(83)78-37-23-27-50(78)61(93-14)44(9)62(85)71-45(10)60(84)47-24-18-16-19-25-47)76(11)66(89)57(41(4)5)75-65(88)58(42(6)7)77(12)68(91)94-39-46-29-31-48(32-30-46)72-63(86)49(26-22-35-70-67(69)90)73-64(87)56(40(2)3)74-52(80)28-20-17-21-36-79-53(81)33-34-54(79)82/h16,18-19,24-25,29-34,40-45,49-51,56-61,84H,15,17,20-23,26-28,35-39H2,1-14H3,(H,71,85)(H,72,86)(H,73,87)(H,74,80)(H,75,88)(H3,69,70,90)/t43-,44+,45+,49-,50-,51+,56-,57-,58-,59-,60+,61+/m0/s1
InChI Key	NLMBVBUNULOTNS-HOKPPMCLSA-N
MDL Number	MFCD25372036
Molecular Formula	C68H105N11O15
Molecular Weight	1316.6260
SMILES	CC[C@@H]([C@H](N(C([C@@H](NC([C@@H](N(C(OCC1=CC=C(NC([C@@H](NC([C@@H](NC(CCCCCN2C(C=CC2=O)=O)=O)C(C)C)=O)CCCNC(N)=O)=O)C=C1)=O)C)C(C)C)=O)C(C)C)=O)C)[C@H](OC)CC(N3CCC[C@H]3[C@H](OC)[C@H](C(N[C@@H]([C@@H](O)C4=CC=CC=C4)C)=O)C)=O)C
UNII	026S2O80A8
Synonyms	VcMMAE, 646502-53-6, MC-vc-PAB-MMAE, Vc-MMAE, Maleimidocaproyl-valine-citrulline-p-aminobenzyloxycarbonyl monomethylauristatin E, SCHEMBL12813464, EX-A1506, 4147AH, MFCD25372036, C68H105N11O15, CS-1242, AK187613, AS-35255, HY-15575, MC-VC-PAB-MMAE,MC-Val-Cit-PAB-MMAE, A14362, W-6051, Vedotin [USAN], MC-Val-Cit-PAB-MMAE, UNII-026S2O80A8, 026S2O80A8,

Complexity	2520
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	12
Defined Bond Stereocenter Count	0
Exact Mass	1315.779g/mol
Formal Charge	0
Heavy Atom Count	94
Hydrogen Bond Acceptor Count	15
Hydrogen Bond Donor Count	8
Isotope Atom Count	0
Molecular Weight	1316.65g/mol
Monoisotopic Mass	1315.779g/mol
Rotatable Bond Count	39
Topological Polar Surface Area	347A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302
Packing Group	\N
Precautionary statements	P280-P305+P351+P338
UN Code	\N

Certificate of Analysis

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