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

C38H57N5O7S — CID 68726498

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

4-[[2-[5-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 68726498) has the molecular formula C38H57N5O7S and a molecular weight of 727.97 g/mol. Its IUPAC name is 4-[[2-[5-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 68726498
• Molecular Formula: C38H57N5O7S
• Molecular Weight: 727.97 g/mol
• Exact Mass: 727.40
• IUPAC Name: 4-[[2-[5-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(C)C(CCc1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)COC(C)=O
• InChI: InChI=1S/C38H57N5O7S/c1-8-24(2)34(41-36(46)32-16-12-13-19-42(32)6)37(47)43(7)31(26(4)22-50-27(5)44)17-18-33-40-30(23-51-33)35(45)39-29(20-25(3)38(48)49)21-28-14-10-9-11-15-28/h9-11,14-15,23-26,29,31-32,34H,8,12-13,16-22H2,1-7H3,(H,39,45)(H,41,46)(H,48,49)
• InChIKey: NMKBQQTVQGAFMP-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.97
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[5-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 68726498) is 4-[[2-[5-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-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-[5-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for 4-[[2-[5-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(C)C(CCc1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)COC(C)=O.

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

The InChIKey is NMKBQQTVQGAFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N5O7S/c1-8-24(2)34(41-36(46)32-16-12-13-19-42(32)6)37(47)43(7)31(26(4)22-50-27(5)44)17-18-33-40-30(23-51-33)35(45)39-29(20-25(3)38(48)49)21-28-14-10-9-11-15-28/h9-11,14-15,23-26,29,31-32,34H,8,12-13,16-22H2,1-7H3,(H,39,45)(H,41,46)(H,48,49).

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

4-[[2-[5-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 727.97 g/mol, XLogP of 4.57, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 68726498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).