tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-[[2-[(2S)-2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]amino]ethanoylcarbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxidanylidene-hexan-2-yl]carbamate

Systemtic Name: tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-[[2-[(2S)-2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]amino]ethanoylcarbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxidanylidene-hexan-2-yl]carbamate Openeye Name: tert-butyl N-[(1R)-1-[(2S)-2-[[(1S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]acetyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]-5-(tert-butoxycarbonylamino)pentyl]carbamate CAS Name: N-[(2R)-1-[(2S)-2-[[[(2S)-1-[[2-[(2S)-2-[[[2-[4-[bis(2-chloroethyl)amino]anilino]-1-oxoethyl]amino]-oxomethyl]-1-pyrrolidinyl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexan-2-yl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]acetyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate Traditional Name: N-[(1R)-1-[(2S)-2-[[(1S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]acetyl]carbamoyl]pyrrolidino]-2-keto-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]-5-(tert-butoxycarbonylamino)pentyl]carbamic acid tert-butyl ester Formula: C46H73Cl2N9O10 MolecularWeight: 983.03212

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(=O)N1CCCC1C(=O)NC(=O)CNC2=CC=C(C=C2)N(CCCl)CCCl)NC(=O)C3CCCN3C(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C

Isomeric SMILES

CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC(=O)CNC2=CC=C(C=C2)N(CCCl)CCCl)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C

InChI

InChI=1S/C46H73Cl2N9O10/c1-30(2)27-34(52-40(61)36-15-12-24-57(36)42(63)33(53-44(65)67-46(6,7)8)13-9-10-22-49-43(64)66-45(3,4)5)39(60)51-29-38(59)56-23-11-14-35(56)41(62)54-37(58)28-50-31-16-18-32(19-17-31)55(25-20-47)26-21-48/h16-19,30,33-36,50H,9-15,20-29H2,1-8H3,(H,49,64)(H,51,60)(H,52,61)(H,53,65)(H,54,58,62)/t33-,34+,35+,36+/m1/s1