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

C43H65FN4O8S — CID 160956846

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

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid (PubChem CID 160956846) has the molecular formula C43H65FN4O8S and a molecular weight of 817.08 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid
• PubChem CID: 160956846
• Molecular Formula: C43H65FN4O8S
• Molecular Weight: 817.08 g/mol
• Exact Mass: 816.45
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid
• SMILES: CC[C@H](C)C(CC(=O)C1CCCCN1C)C(=O)N(COCC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(F)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C43H65FN4O8S/c1-10-28(6)34(21-38(50)36-13-11-12-18-47(36)9)42(52)48(25-55-23-26(2)3)37(27(4)5)22-39(56-30(8)49)41-46-35(24-57-41)40(51)45-33(19-29(7)43(53)54)20-31-14-16-32(44)17-15-31/h14-17,24,26-29,33-34,36-37,39H,10-13,18-23,25H2,1-9H3,(H,45,51)(H,53,54)/t28-,29-,33+,34?,36?,37+,39+/m0/s1
• InChIKey: MZGJUVCWOQHTGM-HJUOITQCSA-N
• XLogP: 7.32
• TPSA: 155.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.08
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid (CID 160956846) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid is CC[C@H](C)C(CC(=O)C1CCCCN1C)C(=O)N(COCC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(F)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-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid?

The InChIKey is MZGJUVCWOQHTGM-HJUOITQCSA-N. The full InChI is InChI=1S/C43H65FN4O8S/c1-10-28(6)34(21-38(50)36-13-11-12-18-47(36)9)42(52)48(25-55-23-26(2)3)37(27(4)5)22-39(56-30(8)49)41-46-35(24-57-41)40(51)45-33(19-29(7)43(53)54)20-31-14-16-32(44)17-15-31/h14-17,24,26-29,33-34,36-37,39H,10-13,18-23,25H2,1-9H3,(H,45,51)(H,53,54)/t28-,29-,33+,34?,36?,37+,39+/m0/s1.

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

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid has a molecular weight of 817.08 g/mol, XLogP of 7.32, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-(2-methylpropoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoic acid is sourced from PubChem (CID 160956846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).