(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid

C40H61N5O8S — CID 58391167

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid (PubChem CID 58391167) has the molecular formula C40H61N5O8S and a molecular weight of 772.02 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid
• PubChem CID: 58391167
• Molecular Formula: C40H61N5O8S
• Molecular Weight: 772.02 g/mol
• Exact Mass: 771.42
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid
• SMILES: CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(CCOC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccn2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C40H61N5O8S/c1-9-26(4)31(22-35(47)33-15-11-13-17-44(33)7)39(49)45(18-19-52-8)34(25(2)3)23-36(53-28(6)46)38-43-32(24-54-38)37(48)42-30(20-27(5)40(50)51)21-29-14-10-12-16-41-29/h10,12,14,16,24-27,30-31,33-34,36H,9,11,13,15,17-23H2,1-8H3,(H,42,48)(H,50,51)/t26?,27-,30+,31?,33?,34+,36+/m0/s1
• InChIKey: KTAIDZVTXNLXRG-CDTRQEJISA-N
• XLogP: 5.59
• TPSA: 168.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.02
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid (CID 58391167) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid is CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(CCOC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccn2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid?

The InChIKey is KTAIDZVTXNLXRG-CDTRQEJISA-N. The full InChI is InChI=1S/C40H61N5O8S/c1-9-26(4)31(22-35(47)33-15-11-13-17-44(33)7)39(49)45(18-19-52-8)34(25(2)3)23-36(53-28(6)46)38-43-32(24-54-38)37(48)42-30(20-27(5)40(50)51)21-29-14-10-12-16-41-29/h10,12,14,16,24-27,30-31,33-34,36H,9,11,13,15,17-23H2,1-8H3,(H,42,48)(H,50,51)/t26?,27-,30+,31?,33?,34+,36+/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid has a molecular weight of 772.02 g/mol, XLogP of 5.59, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyridin-2-ylpentanoic acid is sourced from PubChem (CID 58391167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).