N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide

C39H49N3O2S — CID 17037698

About N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide

N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide (PubChem CID 17037698) has the molecular formula C39H49N3O2S and a molecular weight of 623.91 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide
• PubChem CID: 17037698
• Molecular Formula: C39H49N3O2S
• Molecular Weight: 623.91 g/mol
• Exact Mass: 623.35
• IUPAC Name: N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(Cc2ccccc2)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCSCC2)C1(C)C
• InChI: InChI=1S/C39H49N3O2S/c1-25-34(30-11-7-8-12-32(30)40-25)35-31(37(35,2)3)20-33(43)42(24-26-9-5-4-6-10-26)39(13-15-45-16-14-39)36(44)41-38-21-27-17-28(22-38)19-29(18-27)23-38/h4-12,27-29,31,35,40H,13-24H2,1-3H3,(H,41,44)/t27?,28?,29?,31-,35-,38?/m1/s1
• InChIKey: LDFXDGBLHRFPSM-ONEAXSQQSA-N
• XLogP: 7.99
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.91
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide?

The IUPAC name of N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide (CID 17037698) is N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide.

What is the SMILES notation for N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide?

The canonical SMILES for N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide is Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(Cc2ccccc2)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCSCC2)C1(C)C.

What is the InChIKey of N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide?

The InChIKey is LDFXDGBLHRFPSM-ONEAXSQQSA-N. The full InChI is InChI=1S/C39H49N3O2S/c1-25-34(30-11-7-8-12-32(30)40-25)35-31(37(35,2)3)20-33(43)42(24-26-9-5-4-6-10-26)39(13-15-45-16-14-39)36(44)41-38-21-27-17-28(22-38)19-29(18-27)23-38/h4-12,27-29,31,35,40H,13-24H2,1-3H3,(H,41,44)/t27?,28?,29?,31-,35-,38?/m1/s1.

What are the key properties of N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide?

N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide has a molecular weight of 623.91 g/mol, XLogP of 7.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]thiane-4-carboxamide is sourced from PubChem (CID 17037698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).