(2S)-N-[(2R)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanylidene-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-N-[(2R)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanylidene-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carboxamide Openeye Name: (2S)-N-[(1R)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carboxamide CAS Name: (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(3-mercapto-1-oxopropyl)amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1,5-dioxohexyl]amino]-3-methyl-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide Traditional Name: (2S)-N-[(1R)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-mercaptopropanoylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-keto-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-mercapto-propanoyl]pyrrolidine-2-carboxamide Formula: C48H70N12O11S2 MolecularWeight: 1055.2732

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(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](CCC(=O)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CCS

InChI

InChI=1S/C48H70N12O11S2/c1-27(2)40(46(70)58-36(26-73)47(71)60-21-8-12-37(60)45(69)56-32(11-7-20-52-48(50)51)41(65)53-25-38(49)63)59-42(66)33(18-13-28(3)61)55-44(68)35(23-29-9-5-4-6-10-29)57-43(67)34(54-39(64)19-22-72)24-30-14-16-31(62)17-15-30/h4-6,9-10,14-17,27,32-37,40,62,72-73H,7-8,11-13,18-26H2,1-3H3,(H2,49,63)(H,53,65)(H,54,64)(H,55,68)(H,56,69)(H,57,67)(H,58,70)(H,59,66)(H4,50,51,52)/t32-,33+,34+,35+,36+,37+,40+/m1/s1