(2S)-2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylcarbonyl-[(2R)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylcarbonyl-[(2R)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl-[(2R)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(oxo)methyl]-[(2R)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl-[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl-[(2R)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-valeric acid Formula: C27H41N7O6 MolecularWeight: 559.65774

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2C(C1)CC(N2)C(=O)N(C(CCCN=C(N)N)C(=O)O)C(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)N

Isomeric SMILES

C1CCC2C(C1)CC(N2)C(=O)N([C@@H](CCCN=C(N)N)C(=O)O)C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N

InChI

InChI=1S/C27H41N7O6/c28-18(15-35)23(36)33-20(13-16-7-2-1-3-8-16)24(37)34(22(26(39)40)11-6-12-31-27(29)30)25(38)21-14-17-9-4-5-10-19(17)32-21/h1-3,7-8,17-22,32,35H,4-6,9-15,28H2,(H,33,36)(H,39,40)(H4,29,30,31)/t17?,18-,19?,20+,21?,22-/m0/s1