trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide

C23H26N4O3 — CID 151009764

About trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide (PubChem CID 151009764) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 151009764
• Molecular Formula: C23H26N4O3
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.20
• IUPAC Name: trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide
• SMILES: CC(C)Oc1ccc(NC(=O)[C@@H](C)NC(=O)[C@H]2C[C@@H]2c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C23H26N4O3/c1-13(2)30-16-10-8-15(9-11-16)25-22(28)14(3)24-23(29)18-12-17(18)21-26-19-6-4-5-7-20(19)27-21/h4-11,13-14,17-18H,12H2,1-3H3,(H,24,29)(H,25,28)(H,26,27)/t14-,17+,18+/m1/s1
• InChIKey: LVVNNYFHVNHKPV-JLSDUUJJSA-N
• XLogP: 3.60
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide (CID 151009764) is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide is CC(C)Oc1ccc(NC(=O)[C@@H](C)NC(=O)[C@H]2C[C@@H]2c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide?

The InChIKey is LVVNNYFHVNHKPV-JLSDUUJJSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-13(2)30-16-10-8-15(9-11-16)25-22(28)14(3)24-23(29)18-12-17(18)21-26-19-6-4-5-7-20(19)27-21/h4-11,13-14,17-18H,12H2,1-3H3,(H,24,29)(H,25,28)(H,26,27)/t14-,17+,18+/m1/s1.

What are the key properties of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(2R)-1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 151009764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).