methyl (2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate

Systemtic Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate Openeye Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propionic acid methyl ester Formula: C43H57Cl2N7O8 MolecularWeight: 870.86078

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)OC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N

Isomeric SMILES

C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)N(CCCl)CCCl)C(=O)OC)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

InChI

InChI=1S/C43H57Cl2N7O8/c1-27(2)22-35(41(57)51-37(43(59)60-4)25-31-10-14-32(15-11-31)52(20-18-44)21-19-45)50-42(58)36(24-29-8-6-5-7-9-29)49-38(54)26-47-39(55)28(3)48-40(56)34(46)23-30-12-16-33(53)17-13-30/h5-17,27-28,34-37,53H,18-26,46H2,1-4H3,(H,47,55)(H,48,56)(H,49,54)(H,50,58)(H,51,57)/t28-,34+,35+,36+,37+/m1/s1