(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid

C36H59N3O5 — CID 159511407

About (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid

(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid (PubChem CID 159511407) has the molecular formula C36H59N3O5 and a molecular weight of 613.88 g/mol. Its IUPAC name is (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
• PubChem CID: 159511407
• Molecular Formula: C36H59N3O5
• Molecular Weight: 613.88 g/mol
• Exact Mass: 613.45
• IUPAC Name: (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
• SMILES: CC(C)N1CCCCC1C(=O)N[C@H](C(=O)C[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)O)C(C)(C)C21CCC1)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C36H59N3O5/c1-23(2)38-19-12-11-16-26(38)30(41)37-29(24-14-9-8-10-15-24)28(40)20-25(33(3,4)5)31(42)39-22-36(21-27(39)32(43)44)34(6,7)35(36)17-13-18-35/h23-27,29H,8-22H2,1-7H3,(H,37,41)(H,43,44)/t25-,26?,27+,29+,36-/m1/s1
• InChIKey: HFMFQLSWPIVUQT-JUYCNFJRSA-N
• XLogP: 5.82
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.88
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?

The IUPAC name of (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid (CID 159511407) is (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid.

What is the SMILES notation for (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?

The canonical SMILES for (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid is CC(C)N1CCCCC1C(=O)N[C@H](C(=O)C[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)O)C(C)(C)C21CCC1)C(C)(C)C)C1CCCCC1.

What is the InChIKey of (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?

The InChIKey is HFMFQLSWPIVUQT-JUYCNFJRSA-N. The full InChI is InChI=1S/C36H59N3O5/c1-23(2)38-19-12-11-16-26(38)30(41)37-29(24-14-9-8-10-15-24)28(40)20-25(33(3,4)5)31(42)39-22-36(21-27(39)32(43)44)34(6,7)35(36)17-13-18-35/h23-27,29H,8-22H2,1-7H3,(H,37,41)(H,43,44)/t25-,26?,27+,29+,36-/m1/s1.

What are the key properties of (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?

(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid has a molecular weight of 613.88 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid is sourced from PubChem (CID 159511407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).