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

C36H55N5O5S — CID 74947484

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

2-methyl-4-[[2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (PubChem CID 74947484) has the molecular formula C36H55N5O5S and a molecular weight of 669.93 g/mol. Its IUPAC name is 2-methyl-4-[[2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: 2-methyl-4-[[2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
• PubChem CID: 74947484
• Molecular Formula: C36H55N5O5S
• Molecular Weight: 669.93 g/mol
• Exact Mass: 669.39
• IUPAC Name: 2-methyl-4-[[2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-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)C
• InChI: InChI=1S/C36H55N5O5S/c1-8-24(4)32(39-34(43)30-16-12-13-19-40(30)6)35(44)41(7)29(23(2)3)17-18-31-38-28(22-47-31)33(42)37-27(20-25(5)36(45)46)21-26-14-10-9-11-15-26/h9-11,14-15,22-25,27,29-30,32H,8,12-13,16-21H2,1-7H3,(H,37,42)(H,39,43)(H,45,46)
• InChIKey: IUQKJKPHUBJDJV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.93
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methyl-4-[[2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (CID 74947484) is 2-methyl-4-[[2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.

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

The canonical SMILES for 2-methyl-4-[[2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-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)C.

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

The InChIKey is IUQKJKPHUBJDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N5O5S/c1-8-24(4)32(39-34(43)30-16-12-13-19-40(30)6)35(44)41(7)29(23(2)3)17-18-31-38-28(22-47-31)33(42)37-27(20-25(5)36(45)46)21-26-14-10-9-11-15-26/h9-11,14-15,22-25,27,29-30,32H,8,12-13,16-21H2,1-7H3,(H,37,42)(H,39,43)(H,45,46).

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

2-methyl-4-[[2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid has a molecular weight of 669.93 g/mol, XLogP of 5.03, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[[2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 74947484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).