3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid

C18H21ClN4O4 — CID 91768834

About 3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid

3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid (PubChem CID 91768834) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is 3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
• PubChem CID: 91768834
• Molecular Formula: C18H21ClN4O4
• Molecular Weight: 392.84 g/mol
• Exact Mass: 392.13
• IUPAC Name: 3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
• SMILES: O=C(O)CCC1(CCC(=O)NCc2nc3ccc(Cl)cc3[nH]2)CCC(=O)N1
• InChI: InChI=1S/C18H21ClN4O4/c19-11-1-2-12-13(9-11)22-14(21-12)10-20-15(24)3-6-18(8-5-17(26)27)7-4-16(25)23-18/h1-2,9H,3-8,10H2,(H,20,24)(H,21,22)(H,23,25)(H,26,27)
• InChIKey: PIQSCRYHHPFKKC-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 124.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.84
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?

The IUPAC name of 3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid (CID 91768834) is 3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?

The canonical SMILES for 3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid is O=C(O)CCC1(CCC(=O)NCc2nc3ccc(Cl)cc3[nH]2)CCC(=O)N1.

What is the InChIKey of 3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?

The InChIKey is PIQSCRYHHPFKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4/c19-11-1-2-12-13(9-11)22-14(21-12)10-20-15(24)3-6-18(8-5-17(26)27)7-4-16(25)23-18/h1-2,9H,3-8,10H2,(H,20,24)(H,21,22)(H,23,25)(H,26,27).

What are the key properties of 3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?

3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid has a molecular weight of 392.84 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 91768834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).