N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide

C27H34ClN5O4 — CID 166494827

About N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide

N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 166494827) has the molecular formula C27H34ClN5O4 and a molecular weight of 528.05 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 166494827
• Molecular Formula: C27H34ClN5O4
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.23
• IUPAC Name: N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C27H34ClN5O4/c28-18-7-6-16-11-21(31-19(16)13-18)26(37)33-15-27(8-2-1-3-9-27)14-22(33)25(36)32-20(23(29)34)12-17-5-4-10-30-24(17)35/h6-7,11,13,17,20,22,31H,1-5,8-10,12,14-15H2,(H2,29,34)(H,30,35)(H,32,36)/t17-,20-,22?/m0/s1
• InChIKey: PYVMVCMBYYFTLJ-BJQRHOHNSA-N
• XLogP: 2.87
• TPSA: 137.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide (CID 166494827) is N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide is NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1.

What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is PYVMVCMBYYFTLJ-BJQRHOHNSA-N. The full InChI is InChI=1S/C27H34ClN5O4/c28-18-7-6-16-11-21(31-19(16)13-18)26(37)33-15-27(8-2-1-3-9-27)14-22(33)25(36)32-20(23(29)34)12-17-5-4-10-30-24(17)35/h6-7,11,13,17,20,22,31H,1-5,8-10,12,14-15H2,(H2,29,34)(H,30,35)(H,32,36)/t17-,20-,22?/m0/s1.

What are the key properties of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?

N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 528.05 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 166494827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).