N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide

C37H36N6O2S — CID 148787483

About N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide

N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide (PubChem CID 148787483) has the molecular formula C37H36N6O2S and a molecular weight of 628.80 g/mol. Its IUPAC name is N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide
• PubChem CID: 148787483
• Molecular Formula: C37H36N6O2S
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.26
• IUPAC Name: N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide
• SMILES: O=C(NC1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)c2ncc(-c3ccccc3)[nH]2)C[C@@H]1c1csc2ccccc12)C1CCNCC1
• InChI: InChI=1S/C37H36N6O2S/c44-35(24-14-16-38-17-15-24)43-37(19-29(37)28-22-46-33-13-7-5-11-27(28)33)36(45)42-31(18-25-20-39-30-12-6-4-10-26(25)30)34-40-21-32(41-34)23-8-2-1-3-9-23/h1-13,20-22,24,29,31,38-39H,14-19H2,(H,40,41)(H,42,45)(H,43,44)/t29-,31-,37?/m1/s1
• InChIKey: OLNDBKQESVDCLE-MEQVTSKTSA-N
• XLogP: 6.21
• TPSA: 114.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide?

The IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide (CID 148787483) is N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide?

The canonical SMILES for N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)c2ncc(-c3ccccc3)[nH]2)C[C@@H]1c1csc2ccccc12)C1CCNCC1.

What is the InChIKey of N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide?

The InChIKey is OLNDBKQESVDCLE-MEQVTSKTSA-N. The full InChI is InChI=1S/C37H36N6O2S/c44-35(24-14-16-38-17-15-24)43-37(19-29(37)28-22-46-33-13-7-5-11-27(28)33)36(45)42-31(18-25-20-39-30-12-6-4-10-26(25)30)34-40-21-32(41-34)23-8-2-1-3-9-23/h1-13,20-22,24,29,31,38-39H,14-19H2,(H,40,41)(H,42,45)(H,43,44)/t29-,31-,37?/m1/s1.

What are the key properties of N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide?

N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide has a molecular weight of 628.80 g/mol, XLogP of 6.21, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(1-benzothiophen-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamoyl]cyclopropyl]piperidine-4-carboxamide is sourced from PubChem (CID 148787483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).