(2S)-1-[[(2S,3aS,7aS)-1-[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]carbonyl]-N-[2-[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[[(2S,3aS,7aS)-1-[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]carbonyl]-N-[2-[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-guanidino-pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[2-[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-[[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-oxomethyl]-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-guanidino-pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-N-[2-[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-2-keto-ethyl]pyrrolidine-2-carboxamide Formula: C31H47N9O6 MolecularWeight: 641.76158

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2C(C1)CC(N2C(=O)C(CCCN=C(N)N)N)C(=O)N3CCCC3C(=O)NCC(=O)NC(CC4=CC=C(C=C4)O)C(=O)N

Isomeric SMILES

C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@@H](CCCN=C(N)N)N)C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N

InChI

InChI=1S/C31H47N9O6/c32-21(6-3-13-36-31(34)35)29(45)40-23-7-2-1-5-19(23)16-25(40)30(46)39-14-4-8-24(39)28(44)37-17-26(42)38-22(27(33)43)15-18-9-11-20(41)12-10-18/h9-12,19,21-25,41H,1-8,13-17,32H2,(H2,33,43)(H,37,44)(H,38,42)(H4,34,35,36)/t19-,21+,22-,23-,24-,25-/m0/s1