(2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide

C23H26ClN5O4 — CID 163653006

About (2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide

(2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide (PubChem CID 163653006) has the molecular formula C23H26ClN5O4 and a molecular weight of 471.95 g/mol. Its IUPAC name is (2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
• PubChem CID: 163653006
• Molecular Formula: C23H26ClN5O4
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.17
• IUPAC Name: (2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
• SMILES: COc1c(Cl)ccc2[nH]c(C(=O)C[C@@H](CC3CC3)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)nc12
• InChI: InChI=1S/C23H26ClN5O4/c1-33-20-16(24)4-5-17-19(20)29-21(28-17)18(30)10-14(8-12-2-3-12)23(32)27-15(11-25)9-13-6-7-26-22(13)31/h4-5,12-15H,2-3,6-10H2,1H3,(H,26,31)(H,27,32)(H,28,29)/t13-,14+,15-/m0/s1
• InChIKey: INVBIJIQZFSJCG-ZNMIVQPWSA-N
• XLogP: 2.75
• TPSA: 136.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?

The IUPAC name of (2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide (CID 163653006) is (2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide.

What is the SMILES notation for (2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?

The canonical SMILES for (2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide is COc1c(Cl)ccc2[nH]c(C(=O)C[C@@H](CC3CC3)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)nc12.

What is the InChIKey of (2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?

The InChIKey is INVBIJIQZFSJCG-ZNMIVQPWSA-N. The full InChI is InChI=1S/C23H26ClN5O4/c1-33-20-16(24)4-5-17-19(20)29-21(28-17)18(30)10-14(8-12-2-3-12)23(32)27-15(11-25)9-13-6-7-26-22(13)31/h4-5,12-15H,2-3,6-10H2,1H3,(H,26,31)(H,27,32)(H,28,29)/t13-,14+,15-/m0/s1.

What are the key properties of (2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?

(2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide has a molecular weight of 471.95 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(5-chloro-4-methoxy-1H-benzimidazol-2-yl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide is sourced from PubChem (CID 163653006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).