(2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]butanediamide

Systemtic Name: (2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]butanediamide Openeye Name: (2S)-N-[(1S)-1-[[(1R)-2-[(2S)-2-[[(1R)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]butanediamide CAS Name: (2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(3-mercapto-1-oxopropyl)amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]butanediamide IUPAC Name: (2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]butanediamide Traditional Name: (2S)-N-[(1S)-1-[[(1R)-2-[(2S)-2-[[(1R)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-methyl-butyl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-mercaptopropanoylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]succinamide Formula: C47H69N13O11S2 MolecularWeight: 1056.26126

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)C(CC(=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)C[C@@H](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](CC(=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/c1-26(2)20-31(41(66)59-35(25-73)46(71)60-18-7-11-36(60)45(70)55-30(10-6-17-52-47(50)51)40(65)53-24-38(49)63)56-44(69)34(23-37(48)62)58-43(68)33(21-27-8-4-3-5-9-27)57-42(67)32(54-39(64)16-19-72)22-28-12-14-29(61)15-13-28/h3-5,8-9,12-15,26,30-36,61,72-73H,6-7,10-11,16-25H2,1-2H3,(H2,48,62)(H2,49,63)(H,53,65)(H,54,64)(H,55,70)(H,56,69)(H,57,67)(H,58,68)(H,59,66)(H4,50,51,52)/t30-,31+,32+,33+,34+,35+,36+/m1/s1