(phenylmethyl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

Systemtic Name: (phenylmethyl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate Openeye Name: benzyl (2S)-2-[[(2R)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate CAS Name: (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-1-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate Traditional Name: (2S)-2-[[(2R)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propionic acid benzyl ester Formula: C37H39Cl2N3O5 MolecularWeight: 676.62866

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=C(C=C2)N(CCCl)CCCl)C(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4

Isomeric SMILES

C1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CC2=CC=C(C=C2)N(CCCl)CCCl)C(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C37H39Cl2N3O5/c38-20-22-42(23-21-39)32-18-16-29(17-19-32)25-34(36(44)46-26-30-12-6-2-7-13-30)40-35(43)33(24-28-10-4-1-5-11-28)41-37(45)47-27-31-14-8-3-9-15-31/h1-19,33-34H,20-27H2,(H,40,43)(H,41,45)/t33-,34+/m1/s1