(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-phenylpentanoic acid

C43H58N4O6S — CID 58391165

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-phenylpentanoic 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-phenylpentanoic acid (PubChem CID 58391165) has the molecular formula C43H58N4O6S and a molecular weight of 759.03 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-phenylpentanoic 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-phenylpentanoic acid
• PubChem CID: 58391165
• Molecular Formula: C43H58N4O6S
• Molecular Weight: 759.03 g/mol
• Exact Mass: 758.41
• 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-phenylpentanoic acid
• SMILES: CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(Cc1ccccc1)[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C43H58N4O6S/c1-7-29(4)34(24-38(48)36-20-14-15-21-46(36)6)42(51)47(26-32-18-12-9-13-19-32)37(28(2)3)25-39(49)41-45-35(27-54-41)40(50)44-33(22-30(5)43(52)53)23-31-16-10-8-11-17-31/h8-13,16-19,27-30,33-34,36-37H,7,14-15,20-26H2,1-6H3,(H,44,50)(H,52,53)/t29?,30-,33+,34?,36?,37+/m0/s1
• InChIKey: YZTHGXLWOJGPSC-WINCIUEKSA-N
• XLogP: 7.33
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.03
LogP ≤ 5	7.33
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-phenylpentanoic 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-phenylpentanoic acid (CID 58391165) 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-phenylpentanoic 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-phenylpentanoic 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-phenylpentanoic acid is CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(Cc1ccccc1)[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)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-phenylpentanoic acid?

The InChIKey is YZTHGXLWOJGPSC-WINCIUEKSA-N. The full InChI is InChI=1S/C43H58N4O6S/c1-7-29(4)34(24-38(48)36-20-14-15-21-46(36)6)42(51)47(26-32-18-12-9-13-19-32)37(28(2)3)25-39(49)41-45-35(27-54-41)40(50)44-33(22-30(5)43(52)53)23-31-16-10-8-11-17-31/h8-13,16-19,27-30,33-34,36-37H,7,14-15,20-26H2,1-6H3,(H,44,50)(H,52,53)/t29?,30-,33+,34?,36?,37+/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-phenylpentanoic 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-phenylpentanoic acid has a molecular weight of 759.03 g/mol, XLogP of 7.33, 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-phenylpentanoic acid is sourced from PubChem (CID 58391165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).