4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid

C25H38N2O5S — CID 143749160

About 4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid

4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid (PubChem CID 143749160) has the molecular formula C25H38N2O5S and a molecular weight of 478.66 g/mol. Its IUPAC name is 4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid
• PubChem CID: 143749160
• Molecular Formula: C25H38N2O5S
• Molecular Weight: 478.66 g/mol
• Exact Mass: 478.25
• IUPAC Name: 4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid
• SMILES: CC1C=CC(CC(CC(C)C(=O)O)NC(=O)c2csc(C(C[C@@H](C)C(C)C)OC(C)O)n2)=C1
• InChI: InChI=1S/C25H38N2O5S/c1-14(2)16(4)11-22(32-18(6)28)24-27-21(13-33-24)23(29)26-20(10-17(5)25(30)31)12-19-8-7-15(3)9-19/h7-9,13-18,20,22,28H,10-12H2,1-6H3,(H,26,29)(H,30,31)/t15?,16-,17?,18?,20?,22?/m1/s1
• InChIKey: XDZJXJVZFLPHOT-QFJBECIOSA-N
• XLogP: 4.95
• TPSA: 108.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid?

The IUPAC name of 4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid (CID 143749160) is 4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid.

What is the SMILES notation for 4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid?

The canonical SMILES for 4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid is CC1C=CC(CC(CC(C)C(=O)O)NC(=O)c2csc(C(C[C@@H](C)C(C)C)OC(C)O)n2)=C1.

What is the InChIKey of 4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid?

The InChIKey is XDZJXJVZFLPHOT-QFJBECIOSA-N. The full InChI is InChI=1S/C25H38N2O5S/c1-14(2)16(4)11-22(32-18(6)28)24-27-21(13-33-24)23(29)26-20(10-17(5)25(30)31)12-19-8-7-15(3)9-19/h7-9,13-18,20,22,28H,10-12H2,1-6H3,(H,26,29)(H,30,31)/t15?,16-,17?,18?,20?,22?/m1/s1.

What are the key properties of 4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid?

4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid has a molecular weight of 478.66 g/mol, XLogP of 4.95, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(3R)-1-(1-hydroxyethoxy)-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3-methylcyclopenta-1,4-dien-1-yl)pentanoic acid is sourced from PubChem (CID 143749160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).