3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-pentanoyl]amino]propanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]hexanoyl]amino]methyl]benzoic acid

Systemtic Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-pentanoyl]amino]propanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]hexanoyl]amino]methyl]benzoic acid Openeye Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]hexanoyl]amino]methyl]benzoic acid CAS Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-3-hydroxy-6-methyl-1-oxoheptyl]amino]-1-oxohexyl]amino]methyl]benzoic acid IUPAC Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]amino]methyl]benzoic acid Traditional Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]hexanoyl]amino]methyl]benzoic acid Formula: C33H53N5O8 MolecularWeight: 647.80262

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NCC1=CC=CC(=C1)C(=O)O)NC(=O)CC(C(CC(C)C)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C)O

Isomeric SMILES

CCCC[C@@H](C(=O)NCC1=CC=CC(=C1)C(=O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)CC)NC(=O)C)O

InChI

InChI=1S/C33H53N5O8/c1-8-10-14-25(31(43)34-18-23-12-11-13-24(16-23)33(45)46)37-28(41)17-27(40)26(15-19(3)4)38-30(42)21(6)35-32(44)29(20(5)9-2)36-22(7)39/h11-13,16,19-21,25-27,29,40H,8-10,14-15,17-18H2,1-7H3,(H,34,43)(H,35,44)(H,36,39)(H,37,41)(H,38,42)(H,45,46)/t20?,21-,25-,26-,27-,29-/m0/s1