3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide

C25H27Cl2N5O3 — CID 59655213

About 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide

3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide (PubChem CID 59655213) has the molecular formula C25H27Cl2N5O3 and a molecular weight of 516.43 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 59655213
• Molecular Formula: C25H27Cl2N5O3
• Molecular Weight: 516.43 g/mol
• Exact Mass: 515.15
• IUPAC Name: 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide
• SMILES: CNC(=O)CCC1CCCN1C(=O)c1ccc(C(=O)N[C@@H](C)c2nc3ccc(Cl)cc3[nH]2)cc1Cl
• InChI: InChI=1S/C25H27Cl2N5O3/c1-14(23-30-20-9-6-16(26)13-21(20)31-23)29-24(34)15-5-8-18(19(27)12-15)25(35)32-11-3-4-17(32)7-10-22(33)28-2/h5-6,8-9,12-14,17H,3-4,7,10-11H2,1-2H3,(H,28,33)(H,29,34)(H,30,31)/t14-,17?/m0/s1
• InChIKey: DDHRHEDQDWIIEU-MBIQTGHCSA-N
• XLogP: 4.49
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide (CID 59655213) is 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide is CNC(=O)CCC1CCCN1C(=O)c1ccc(C(=O)N[C@@H](C)c2nc3ccc(Cl)cc3[nH]2)cc1Cl.

What is the InChIKey of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide?

The InChIKey is DDHRHEDQDWIIEU-MBIQTGHCSA-N. The full InChI is InChI=1S/C25H27Cl2N5O3/c1-14(23-30-20-9-6-16(26)13-21(20)31-23)29-24(34)15-5-8-18(19(27)12-15)25(35)32-11-3-4-17(32)7-10-22(33)28-2/h5-6,8-9,12-14,17H,3-4,7,10-11H2,1-2H3,(H,28,33)(H,29,34)(H,30,31)/t14-,17?/m0/s1.

What are the key properties of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide?

3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide has a molecular weight of 516.43 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 59655213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).