4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid

C46H64N4O8S — CID 58391113

About 4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid

4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid (PubChem CID 58391113) has the molecular formula C46H64N4O8S and a molecular weight of 833.11 g/mol. Its IUPAC name is 4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid
• PubChem CID: 58391113
• Molecular Formula: C46H64N4O8S
• Molecular Weight: 833.11 g/mol
• Exact Mass: 832.44
• IUPAC Name: 4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid
• SMILES: CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(Cc1ccccc1)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(OC)cc2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C46H64N4O8S/c1-9-30(4)37(25-41(52)39-17-13-14-22-49(39)7)45(54)50(27-34-15-11-10-12-16-34)40(29(2)3)26-42(58-32(6)51)44-48-38(28-59-44)43(53)47-35(23-31(5)46(55)56)24-33-18-20-36(57-8)21-19-33/h10-12,15-16,18-21,28-31,35,37,39-40,42H,9,13-14,17,22-27H2,1-8H3,(H,47,53)(H,55,56)
• InChIKey: LXEDWEWICOLXKF-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 155.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.11
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid?

The IUPAC name of 4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid (CID 58391113) is 4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid.

What is the SMILES notation for 4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid?

The canonical SMILES for 4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid is CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(Cc1ccccc1)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(OC)cc2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid?

The InChIKey is LXEDWEWICOLXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N4O8S/c1-9-30(4)37(25-41(52)39-17-13-14-22-49(39)7)45(54)50(27-34-15-11-10-12-16-34)40(29(2)3)26-42(58-32(6)51)44-48-38(28-59-44)43(53)47-35(23-31(5)46(55)56)24-33-18-20-36(57-8)21-19-33/h10-12,15-16,18-21,28-31,35,37,39-40,42H,9,13-14,17,22-27H2,1-8H3,(H,47,53)(H,55,56).

What are the key properties of 4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid?

4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid has a molecular weight of 833.11 g/mol, XLogP of 7.76, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-acetyloxy-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid is sourced from PubChem (CID 58391113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).