N-Ac-Cys-MC-VC-PAB-MMAE - CAS 1628933-80-1 Catalog number: BADC-01435

Description

N-Ac-Cys-MC-VC-PAB-MMAE is an ADC metabolite used in the synthesis of antibody-drug conjugates (ADCs).

Synonyms

N-Ac-Cysteine-vc-MMAE; L-Valinamide, N-[[[4-[[N-[6-[3-[[(2R)-2-(acetylamino)-2-carboxyethyl]thio]-2,5-dioxo-1-pyrrolidinyl]-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-L-ornithyl]amino]phenyl]methoxy]carbonyl]-N-methyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl-; N-[[[4-[[N-[6-[3-[[(2R)-2-(Acetylamino)-2-carboxyethyl]thio]-2,5-dioxo-1-pyrrolidinyl]-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-L-ornithyl]amino]phenyl]methoxy]carbonyl]-N-methyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl-L-valinamide

IUPAC Name

N-acetyl-S-(1-(6-(((S)-1-(((S)-1-((4-(((((S)-1-(((S)-1-(((3R,4S,5S)-1-((S)-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)(methyl)amino)-3-methyl-1-oxobutan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)(methyl)carbamoyl)oxy)methyl)phenyl)amino)-1-oxo-5-ureidopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-6-oxohexyl)-2,5-dioxopyrrolidin-3-yl)-L-cysteine

Canonical SMILES

O=C(N)NCCCC(NC(=O)C(NC(=O)CCCCCN1C(=O)CC(SCC(NC(=O)C)C(=O)O)C1=O)C(C)C)C(=O)NC2=CC=C(C=C2)COC(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(OC)CC(=O)N3CCCC3C(OC)C(C(=O)NC(C)C(O)C=4C=CC=CC4)C)C(C)CC)C(C)C)C(C)C

InChI

InChI=1S/C73H114N12O18S/c1-16-44(8)62(54(101-14)37-57(88)84-36-24-28-53(84)64(102-15)45(9)65(91)76-46(10)63(90)49-25-19-17-20-26-49)82(12)70(96)60(42(4)5)81-68(94)61(43(6)7)83(13)73(100)103-39-48-30-32-50(33-31-48)78-66(92)51(27-23-34-75-72(74)99)79-67(93)59(41(2)3)80-56(87)29-21-18-22-35-85-58(89)38-55(69(85)95)104-40-52(71(97)98)77-47(11)86/h17,19-20,25-26,30-33,41-46,51-55,59-64,90H,16,18,21-24,27-29,34-40H2,1-15H3,(H,76,91)(H,77,86)(H,78,92)(H,79,93)(H,80,87)(H,81,94)(H,97,98)(H3,74,75,99)/t44-,45+,46+,51-,52-,53-,54+,55?,59-,60-,61-,62-,63+,64+/m0/s1

InChIKey

DJAFLYCDNVCPHH-VMSFRYPQSA-N

Density

1.27±0.1 g/cm3

Boiling Point

1498.8±65.0°C at 760 mmHg