N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide

C22H26N6O3 — CID 164544191

About N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide

N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 164544191) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
• PubChem CID: 164544191
• Molecular Formula: C22H26N6O3
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.21
• IUPAC Name: N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
• SMILES: N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C22H26N6O3/c23-12-15(11-14-4-3-9-24-20(14)29)25-21(30)18(10-13-7-8-13)28-22(31)19-26-16-5-1-2-6-17(16)27-19/h1-2,5-6,13-15,18H,3-4,7-11H2,(H,24,29)(H,25,30)(H,26,27)(H,28,31)/t14-,15-,18-/m0/s1
• InChIKey: QAGIJXKRHVVPMY-MPGHIAIKSA-N
• XLogP: 1.39
• TPSA: 139.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide (CID 164544191) is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide is N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide?

The InChIKey is QAGIJXKRHVVPMY-MPGHIAIKSA-N. The full InChI is InChI=1S/C22H26N6O3/c23-12-15(11-14-4-3-9-24-20(14)29)25-21(30)18(10-13-7-8-13)28-22(31)19-26-16-5-1-2-6-17(16)27-19/h1-2,5-6,13-15,18H,3-4,7-11H2,(H,24,29)(H,25,30)(H,26,27)(H,28,31)/t14-,15-,18-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide?

N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 1.39, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 164544191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).