(2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid

C44H60N4O6S — CID 58391172

About (2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid

(2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid (PubChem CID 58391172) has the molecular formula C44H60N4O6S and a molecular weight of 773.05 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
• PubChem CID: 58391172
• Molecular Formula: C44H60N4O6S
• Molecular Weight: 773.05 g/mol
• Exact Mass: 772.42
• IUPAC Name: (2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
• SMILES: CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(Cc1ccccc1)[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C44H60N4O6S/c1-8-30(5)35(24-39(49)37-16-12-13-21-47(37)7)43(52)48(26-33-14-10-9-11-15-33)38(28(2)3)25-40(50)42-46-36(27-55-42)41(51)45-34(22-31(6)44(53)54)23-32-19-17-29(4)18-20-32/h9-11,14-15,17-20,27-28,30-31,34-35,37-38H,8,12-13,16,21-26H2,1-7H3,(H,45,51)(H,53,54)/t30?,31-,34+,35?,37?,38+/m0/s1
• InChIKey: WZTOPXRYIRXNDI-MXYKXRLUSA-N
• XLogP: 7.64
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.05
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid (CID 58391172) is (2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid is CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(Cc1ccccc1)[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?

The InChIKey is WZTOPXRYIRXNDI-MXYKXRLUSA-N. The full InChI is InChI=1S/C44H60N4O6S/c1-8-30(5)35(24-39(49)37-16-12-13-21-47(37)7)43(52)48(26-33-14-10-9-11-15-33)38(28(2)3)25-40(50)42-46-36(27-55-42)41(51)45-34(22-31(6)44(53)54)23-32-19-17-29(4)18-20-32/h9-11,14-15,17-20,27-28,30-31,34-35,37-38H,8,12-13,16,21-26H2,1-7H3,(H,45,51)(H,53,54)/t30?,31-,34+,35?,37?,38+/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?

(2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid has a molecular weight of 773.05 g/mol, XLogP of 7.64, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(3R)-3-[benzyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid is sourced from PubChem (CID 58391172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).