6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide

C22H27ClN6O3 — CID 163283319

About 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide

6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 163283319) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
• PubChem CID: 163283319
• Molecular Formula: C22H27ClN6O3
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.18
• IUPAC Name: 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
• SMILES: CC(C)(C)C[C@H](NC(=O)c1nc2ccc(Cl)cc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C22H27ClN6O3/c1-22(2,3)10-17(20(31)26-14(11-24)8-12-6-7-25-19(12)30)29-21(32)18-27-15-5-4-13(23)9-16(15)28-18/h4-5,9,12,14,17H,6-8,10H2,1-3H3,(H,25,30)(H,26,31)(H,27,28)(H,29,32)/t12-,14-,17-/m0/s1
• InChIKey: LGKRJPVHNYZTBN-JDFRZJQESA-N
• XLogP: 2.29
• TPSA: 139.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

The IUPAC name of 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide (CID 163283319) is 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

The canonical SMILES for 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide is CC(C)(C)C[C@H](NC(=O)c1nc2ccc(Cl)cc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.

What is the InChIKey of 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

The InChIKey is LGKRJPVHNYZTBN-JDFRZJQESA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-22(2,3)10-17(20(31)26-14(11-24)8-12-6-7-25-19(12)30)29-21(32)18-27-15-5-4-13(23)9-16(15)28-18/h4-5,9,12,14,17H,6-8,10H2,1-3H3,(H,25,30)(H,26,31)(H,27,28)(H,29,32)/t12-,14-,17-/m0/s1.

What are the key properties of 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?

6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 163283319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).