ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-carbamimidoylpyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate

Systemtic Name: ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-carbamimidoylpyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate Openeye Name: ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-carbamimidoylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate CAS Name: (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[[(2S)-1-carbamimidoyl-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-3-(4-fluorophenyl)propanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-carbamimidoylpyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-1-amidinoprolyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propionic acid ethyl ester Formula: C30H39Cl2FN6O4 MolecularWeight: 637.572863

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CC1=CC=C(C=C1)F)NC(=O)C(CC2=CC(=CC=C2)N(CCCl)CCCl)NC(=O)C3CCCN3C(=N)N

Isomeric SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)F)NC(=O)[C@H](CC2=CC(=CC=C2)N(CCCl)CCCl)NC(=O)[C@@H]3CCCN3C(=N)N

InChI

InChI=1S/C30H39Cl2FN6O4/c1-2-43-29(42)25(18-20-8-10-22(33)11-9-20)37-27(40)24(36-28(41)26-7-4-14-39(26)30(34)35)19-21-5-3-6-23(17-21)38(15-12-31)16-13-32/h3,5-6,8-11,17,24-26H,2,4,7,12-16,18-19H2,1H3,(H3,34,35)(H,36,41)(H,37,40)/t24-,25-,26-/m0/s1