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]-1-oxidanylidene-3-phenyl-propan-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]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate Openeye Name: tert-butyl N-[(1R)-1-benzyl-2-[(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]pyrrolidin-1-yl]-2-oxo-ethyl]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]-1-oxo-3-phenylpropan-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]-1-oxo-3-phenylpropan-2-yl]carbamate Traditional Name: N-[(1R)-1-benzyl-2-[(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]pyrrolidino]-2-keto-ethyl]carbamic acid tert-butyl ester Formula: C44H62Cl2N8O8 MolecularWeight: 901.91788

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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(CC4=CC=CC=C4)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](CC4=CC=CC=C4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C44H62Cl2N8O8/c1-29(2)25-33(49-40(58)36-14-10-22-54(36)42(60)34(26-30-11-7-6-8-12-30)50-43(61)62-44(3,4)5)39(57)48-28-38(56)53-21-9-13-35(53)41(59)51-37(55)27-47-31-15-17-32(18-16-31)52(23-19-45)24-20-46/h6-8,11-12,15-18,29,33-36,47H,9-10,13-14,19-28H2,1-5H3,(H,48,57)(H,49,58)(H,50,61)(H,51,55,59)/t33-,34+,35-,36-/m0/s1