tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate

C34H38N8O3 — CID 171433744

About tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 171433744) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
• PubChem CID: 171433744
• Molecular Formula: C34H38N8O3
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.31
• IUPAC Name: tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
• SMILES: Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-n4cnc5ccccc54)ccn3)c2)cn1
• InChI: InChI=1S/C34H38N8O3/c1-23-18-41(21-36-23)28-15-24(19-40-13-7-8-25(20-40)39-33(44)45-34(2,3)4)14-26(16-28)38-32(43)30-17-27(11-12-35-30)42-22-37-29-9-5-6-10-31(29)42/h5-6,9-12,14-18,21-22,25H,7-8,13,19-20H2,1-4H3,(H,38,43)(H,39,44)/t25-/m0/s1
• InChIKey: DTJVHYVKWWKLRB-VWLOTQADSA-N
• XLogP: 5.66
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate (CID 171433744) is tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate is Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-n4cnc5ccccc54)ccn3)c2)cn1.

What is the InChIKey of tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

The InChIKey is DTJVHYVKWWKLRB-VWLOTQADSA-N. The full InChI is InChI=1S/C34H38N8O3/c1-23-18-41(21-36-23)28-15-24(19-40-13-7-8-25(20-40)39-33(44)45-34(2,3)4)14-26(16-28)38-32(43)30-17-27(11-12-35-30)42-22-37-29-9-5-6-10-31(29)42/h5-6,9-12,14-18,21-22,25H,7-8,13,19-20H2,1-4H3,(H,38,43)(H,39,44)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 606.73 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 171433744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).