(2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide

C24H24Cl2N6O4 — CID 69315326

About (2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide

(2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 69315326) has the molecular formula C24H24Cl2N6O4 and a molecular weight of 531.40 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 69315326
• Molecular Formula: C24H24Cl2N6O4
• Molecular Weight: 531.40 g/mol
• Exact Mass: 530.12
• IUPAC Name: (2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C24H24Cl2N6O4/c1-12(21-30-17-7-5-14(25)10-18(17)31-21)29-22(34)13-4-6-15(16(26)9-13)24(36)32-8-2-3-19(32)23(35)28-11-20(27)33/h4-7,9-10,12,19H,2-3,8,11H2,1H3,(H2,27,33)(H,28,35)(H,29,34)(H,30,31)/t12-,19+/m1/s1
• InChIKey: NZPQPEVNYIYHJU-BLVKFPJESA-N
• XLogP: 2.57
• TPSA: 150.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide (CID 69315326) is (2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide is C[C@@H](NC(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is NZPQPEVNYIYHJU-BLVKFPJESA-N. The full InChI is InChI=1S/C24H24Cl2N6O4/c1-12(21-30-17-7-5-14(25)10-18(17)31-21)29-22(34)13-4-6-15(16(26)9-13)24(36)32-8-2-3-19(32)23(35)28-11-20(27)33/h4-7,9-10,12,19H,2-3,8,11H2,1H3,(H2,27,33)(H,28,35)(H,29,34)(H,30,31)/t12-,19+/m1/s1.

What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide?

(2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 531.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69315326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).