benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C30H30N4O3 — CID 25262213

About benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 25262213) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 25262213
• Molecular Formula: C30H30N4O3
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.23
• IUPAC Name: benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: O=C(Cc1ccc(-c2ccc3nc([C@@H]4CCCN4C(=O)OCc4ccccc4)[nH]c3c2)cc1)NC1CC1
• InChI: InChI=1S/C30H30N4O3/c35-28(31-24-13-14-24)17-20-8-10-22(11-9-20)23-12-15-25-26(18-23)33-29(32-25)27-7-4-16-34(27)30(36)37-19-21-5-2-1-3-6-21/h1-3,5-6,8-12,15,18,24,27H,4,7,13-14,16-17,19H2,(H,31,35)(H,32,33)/t27-/m0/s1
• InChIKey: VYBOWAVGKSCWDA-MHZLTWQESA-N
• XLogP: 5.52
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 25262213) is benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is O=C(Cc1ccc(-c2ccc3nc([C@@H]4CCCN4C(=O)OCc4ccccc4)[nH]c3c2)cc1)NC1CC1.

What is the InChIKey of benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is VYBOWAVGKSCWDA-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30N4O3/c35-28(31-24-13-14-24)17-20-8-10-22(11-9-20)23-12-15-25-26(18-23)33-29(32-25)27-7-4-16-34(27)30(36)37-19-21-5-2-1-3-6-21/h1-3,5-6,8-12,15,18,24,27H,4,7,13-14,16-17,19H2,(H,31,35)(H,32,33)/t27-/m0/s1.

What are the key properties of benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25262213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).