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

C42H64N4O9S — CID 58391142

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

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid (PubChem CID 58391142) has the molecular formula C42H64N4O9S and a molecular weight of 801.06 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-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: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid
• PubChem CID: 58391142
• Molecular Formula: C42H64N4O9S
• Molecular Weight: 801.06 g/mol
• Exact Mass: 800.44
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(CCOC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(OC)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C42H64N4O9S/c1-10-27(4)33(23-37(48)35-13-11-12-18-45(35)7)41(50)46(19-20-53-8)36(26(2)3)24-38(55-29(6)47)40-44-34(25-56-40)39(49)43-31(21-28(5)42(51)52)22-30-14-16-32(54-9)17-15-30/h14-17,25-28,31,33,35-36,38H,10-13,18-24H2,1-9H3,(H,43,49)(H,51,52)/t27-,28-,31+,33-,35+,36+,38+/m0/s1
• InChIKey: BOWSKWVBLWPALA-OGOHXNHTSA-N
• XLogP: 6.20
• TPSA: 164.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.06
LogP ≤ 5	6.20
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-[(2S,3S)-3-methyl-2-[2-[(2R)-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 (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid (CID 58391142) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-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 (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-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 (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methoxyphenyl)-2-methylpentanoic acid is CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(CCOC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(OC)cc2)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-[(2S,3S)-3-methyl-2-[2-[(2R)-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 BOWSKWVBLWPALA-OGOHXNHTSA-N. The full InChI is InChI=1S/C42H64N4O9S/c1-10-27(4)33(23-37(48)35-13-11-12-18-45(35)7)41(50)46(19-20-53-8)36(26(2)3)24-38(55-29(6)47)40-44-34(25-56-40)39(49)43-31(21-28(5)42(51)52)22-30-14-16-32(54-9)17-15-30/h14-17,25-28,31,33,35-36,38H,10-13,18-24H2,1-9H3,(H,43,49)(H,51,52)/t27-,28-,31+,33-,35+,36+,38+/m0/s1.

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

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-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 801.06 g/mol, XLogP of 6.20, 23 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-[(2S,3S)-3-methyl-2-[2-[(2R)-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 58391142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).