3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-pentanoyl]amino]propanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-4-methyl-pentanoyl]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]-4-methyl-pentanoyl]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]-4-methyl-pentanoyl]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]-4-methyl-1-oxopentyl]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]-4-methylpentanoyl]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]-4-methyl-pentanoyl]amino]methyl]benzoic acid Formula: C33H53N5O8 MolecularWeight: 647.80262

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C33H53N5O8/c1-9-20(6)29(36-22(8)39)32(44)35-21(7)30(42)38-25(13-18(2)3)27(40)16-28(41)37-26(14-19(4)5)31(43)34-17-23-11-10-12-24(15-23)33(45)46/h10-12,15,18-21,25-27,29,40H,9,13-14,16-17H2,1-8H3,(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