(2S)-N-[(2R)-1-[(2S)-2-[[(2R)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-sulfanyl-propan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]butanediamide

Systemtic Name: (2S)-N-[(2R)-1-[(2S)-2-[[(2R)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-sulfanyl-propan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]butanediamide Openeye Name: (2S)-N-[(1R)-2-[(2S)-2-[[(1R)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-(sulfanylmethyl)ethyl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]butanediamide CAS Name: (2S)-N-[(2R)-1-[(2S)-2-[[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-mercapto-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(3-mercapto-1-oxopropyl)amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxopentyl]amino]butanediamide IUPAC Name: (2S)-N-[(2R)-1-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]butanediamide Traditional Name: (2S)-N-[(1R)-2-[(2S)-2-[[(1R)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidino]-2-keto-1-(mercaptomethyl)ethyl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-mercaptopropanoylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]succinamide Formula: C47H69N13O11S2 MolecularWeight: 1056.26126

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CCS

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CCS

InChI

InChI=1S/C47H69N13O11S2/c1-3-26(2)39(59-43(68)32(21-27-9-5-4-6-10-27)56-41(66)31(54-38(64)17-20-72)22-28-13-15-29(61)16-14-28)45(70)57-33(23-36(48)62)42(67)58-34(25-73)46(71)60-19-8-12-35(60)44(69)55-30(11-7-18-52-47(50)51)40(65)53-24-37(49)63/h4-6,9-10,13-16,26,30-35,39,61,72-73H,3,7-8,11-12,17-25H2,1-2H3,(H2,48,62)(H2,49,63)(H,53,65)(H,54,64)(H,55,69)(H,56,66)(H,57,70)(H,58,67)(H,59,68)(H4,50,51,52)/t26-,30+,31-,32-,33-,34-,35-,39-/m0/s1