4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C37H55N5O7S — CID 134540309

About 4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 134540309) has the molecular formula C37H55N5O7S and a molecular weight of 713.94 g/mol. Its IUPAC name is 4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 134540309
• Molecular Formula: C37H55N5O7S
• Molecular Weight: 713.94 g/mol
• Exact Mass: 713.38
• IUPAC Name: 4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CCC(C)C(NC(=O)[C@H]1CCCCN1)C(=O)N(C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C37H55N5O7S/c1-8-23(4)32(41-33(44)28-16-12-13-17-38-28)36(46)42(7)30(22(2)3)20-31(49-25(6)43)35-40-29(21-50-35)34(45)39-27(18-24(5)37(47)48)19-26-14-10-9-11-15-26/h9-11,14-15,21-24,27-28,30-32,38H,8,12-13,16-20H2,1-7H3,(H,39,45)(H,41,44)(H,47,48)/t23?,24?,27?,28-,30?,31?,32?/m1/s1
• InChIKey: WHGCQQXCXRCXJW-NFXWQOOASA-N
• XLogP: 4.75
• TPSA: 167.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.94
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of 4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 134540309) is 4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for 4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for 4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CCC(C)C(NC(=O)[C@H]1CCCCN1)C(=O)N(C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is WHGCQQXCXRCXJW-NFXWQOOASA-N. The full InChI is InChI=1S/C37H55N5O7S/c1-8-23(4)32(41-33(44)28-16-12-13-17-38-28)36(46)42(7)30(22(2)3)20-31(49-25(6)43)35-40-29(21-50-35)34(45)39-27(18-24(5)37(47)48)19-26-14-10-9-11-15-26/h9-11,14-15,21-24,27-28,30-32,38H,8,12-13,16-20H2,1-7H3,(H,39,45)(H,41,44)(H,47,48)/t23?,24?,27?,28-,30?,31?,32?/m1/s1.

What are the key properties of 4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 713.94 g/mol, XLogP of 4.75, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 134540309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).