(1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide

C36H53N3O3S — CID 156820330

About (1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide

(1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide (PubChem CID 156820330) has the molecular formula C36H53N3O3S and a molecular weight of 607.91 g/mol. Its IUPAC name is (1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide
• PubChem CID: 156820330
• Molecular Formula: C36H53N3O3S
• Molecular Weight: 607.91 g/mol
• Exact Mass: 607.38
• IUPAC Name: (1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCC(C(=O)C(NC(=O)CCCCCCCC3CC3)C(C)(C)C)CC2)cc1
• InChI: InChI=1S/C36H53N3O3S/c1-25-33(43-24-38-25)29-19-17-27(18-20-29)23-37-35(42)30-13-10-12-28(21-22-30)32(41)34(36(2,3)4)39-31(40)14-9-7-5-6-8-11-26-15-16-26/h17-20,24,26,28,30,34H,5-16,21-23H2,1-4H3,(H,37,42)(H,39,40)/t28?,30-,34?/m1/s1
• InChIKey: YZUIVVZDTYENJH-HHHWTGPNSA-N
• XLogP: 8.17
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.91
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide?

The IUPAC name of (1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide (CID 156820330) is (1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide.

What is the SMILES notation for (1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide?

The canonical SMILES for (1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCC(C(=O)C(NC(=O)CCCCCCCC3CC3)C(C)(C)C)CC2)cc1.

What is the InChIKey of (1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide?

The InChIKey is YZUIVVZDTYENJH-HHHWTGPNSA-N. The full InChI is InChI=1S/C36H53N3O3S/c1-25-33(43-24-38-25)29-19-17-27(18-20-29)23-37-35(42)30-13-10-12-28(21-22-30)32(41)34(36(2,3)4)39-31(40)14-9-7-5-6-8-11-26-15-16-26/h17-20,24,26,28,30,34H,5-16,21-23H2,1-4H3,(H,37,42)(H,39,40)/t28?,30-,34?/m1/s1.

What are the key properties of (1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide?

(1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide has a molecular weight of 607.91 g/mol, XLogP of 8.17, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 156820330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).