(2S)-1-[(2S)-2-[6-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-yl-propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-2-yl-propanoyl]amino]hexanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]-N-[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[(2S)-2-[6-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-yl-propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-2-yl-propanoyl]amino]hexanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]-N-[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(2S)-2-[6-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(2-naphthyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(2-pyridyl)propanoyl]amino]hexanoylamino]-5-guanidino-pentanoyl]-N-[(1R)-2-amino-1-methyl-2-oxo-ethyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-[(2S)-2-[[6-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(2-naphthalenyl)-1-oxopropyl]amino]-3-(4-chlorophenyl)-1-oxopropyl]amino]-1-oxo-3-(2-pyridinyl)propyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(2S)-2-[6-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(2S)-2-[6-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(2-naphthyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(2-pyridyl)propanoyl]amino]hexanoylamino]-5-guanidino-pentanoyl]-N-[(1R)-2-amino-2-keto-1-methyl-ethyl]pyrrolidine-2-carboxamide Formula: C52H67ClN12O8 MolecularWeight: 1023.61698

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)CCCCCNC(=O)C(CC2=CC=CC=N2)NC(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C

Isomeric SMILES

C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@@H](CC2=CC=CC=N2)NC(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C@@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)C

InChI

InChI=1S/C52H67ClN12O8/c1-32(46(54)68)60-50(72)44-16-11-27-65(44)51(73)40(15-10-26-59-52(55)56)62-45(67)17-4-3-8-25-58-47(69)43(31-39-14-7-9-24-57-39)64-49(71)42(29-34-19-22-38(53)23-20-34)63-48(70)41(61-33(2)66)30-35-18-21-36-12-5-6-13-37(36)28-35/h5-7,9,12-14,18-24,28,32,40-44H,3-4,8,10-11,15-17,25-27,29-31H2,1-2H3,(H2,54,68)(H,58,69)(H,60,72)(H,61,66)(H,62,67)(H,63,70)(H,64,71)(H4,55,56,59)/t32-,40+,41-,42-,43-,44+/m1/s1