[2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate

C42H46N8O7S2 — CID 87417082

About [2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate

[2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate (PubChem CID 87417082) has the molecular formula C42H46N8O7S2 and a molecular weight of 839.01 g/mol. Its IUPAC name is [2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate.

Molecular Properties

• Compound Name: [2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate
• PubChem CID: 87417082
• Molecular Formula: C42H46N8O7S2
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.29
• IUPAC Name: [2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate
• SMILES: Cc1ccc(NC(=O)Nc2ncc(CCCC(=O)ON(C(=O)Nc3ncc(CCc4ncno4)s3)c3ccc(C)cc3C(=O)C3CCCC3)s2)c(C(=O)C2CCCC2)c1
• InChI: InChI=1S/C42H46N8O7S2/c1-25-14-17-33(31(20-25)37(52)27-8-3-4-9-27)47-39(54)48-40-43-22-29(58-40)12-7-13-36(51)57-50(34-18-15-26(2)21-32(34)38(53)28-10-5-6-11-28)42(55)49-41-44-23-30(59-41)16-19-35-45-24-46-56-35/h14-15,17-18,20-24,27-28H,3-13,16,19H2,1-2H3,(H,44,49,55)(H2,43,47,48,54)
• InChIKey: XVCOWUADAUCRGD-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 198.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.01
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate?

The IUPAC name of [2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate (CID 87417082) is [2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate.

What is the SMILES notation for [2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate?

The canonical SMILES for [2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate is Cc1ccc(NC(=O)Nc2ncc(CCCC(=O)ON(C(=O)Nc3ncc(CCc4ncno4)s3)c3ccc(C)cc3C(=O)C3CCCC3)s2)c(C(=O)C2CCCC2)c1.

What is the InChIKey of [2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate?

The InChIKey is XVCOWUADAUCRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N8O7S2/c1-25-14-17-33(31(20-25)37(52)27-8-3-4-9-27)47-39(54)48-40-43-22-29(58-40)12-7-13-36(51)57-50(34-18-15-26(2)21-32(34)38(53)28-10-5-6-11-28)42(55)49-41-44-23-30(59-41)16-19-35-45-24-46-56-35/h14-15,17-18,20-24,27-28H,3-13,16,19H2,1-2H3,(H,44,49,55)(H2,43,47,48,54).

What are the key properties of [2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate?

[2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate has a molecular weight of 839.01 g/mol, XLogP of 9.29, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(cyclopentanecarbonyl)-4-methyl-N-[[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] 4-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate is sourced from PubChem (CID 87417082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).