tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate

C30H39N5O3 — CID 167508432

About tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 167508432) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate
• PubChem CID: 167508432
• Molecular Formula: C30H39N5O3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.31
• IUPAC Name: tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate
• SMILES: C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2[nH]1
• InChI: InChI=1S/C30H39N5O3/c1-20-6-5-15-35(20)19-27-32-25-12-11-24(18-26(25)33-27)31-28(36)23-9-7-21(8-10-23)22-13-16-34(17-14-22)29(37)38-30(2,3)4/h7-12,18,20,22H,5-6,13-17,19H2,1-4H3,(H,31,36)(H,32,33)/t20-/m0/s1
• InChIKey: LLZIBMMSTWJQNF-FQEVSTJZSA-N
• XLogP: 5.91
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate (CID 167508432) is tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate is C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2[nH]1.

What is the InChIKey of tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate?

The InChIKey is LLZIBMMSTWJQNF-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-20-6-5-15-35(20)19-27-32-25-12-11-24(18-26(25)33-27)31-28(36)23-9-7-21(8-10-23)22-13-16-34(17-14-22)29(37)38-30(2,3)4/h7-12,18,20,22H,5-6,13-17,19H2,1-4H3,(H,31,36)(H,32,33)/t20-/m0/s1.

What are the key properties of tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 517.67 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 167508432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).