N-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C34H44N6O2S — CID 90087422

IUPACN-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCN(c4ccccn4)CC3)ccc21
InChIInChI=1S/C34H44N6O2S/c1-5-26(6-2)40-30-13-12-24(21-28(30)37-32(40)22-27-10-9-19-43-27)33(41)38-29(20-23(3)4)34(42)36-25-14-17-39(18-15-25)31-11-7-8-16-35-31/h7-13,16,19,21,23,25-26,29H,5-6,14-15,17-18,20,22H2,1-4H3,(H,36,42)(H,38,41)/t29-/m0/s1
InChIKeyNSTNPALEEZNTEI-LJAQVGFWSA-N
MW600.83 g/mol
LogP6.37
Rot. Bonds12

About N-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087422) has the molecular formula C34H44N6O2S and a molecular weight of 600.83 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID90087422
Molecular FormulaC34H44N6O2S
Molecular Weight600.83 g/mol
Exact Mass600.32
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCN(c4ccccn4)CC3)ccc21
InChIInChI=1S/C34H44N6O2S/c1-5-26(6-2)40-30-13-12-24(21-28(30)37-32(40)22-27-10-9-19-43-27)33(41)38-29(20-23(3)4)34(42)36-25-14-17-39(18-15-25)31-11-7-8-16-35-31/h7-13,16,19,21,23,25-26,29H,5-6,14-15,17-18,20,22H2,1-4H3,(H,36,42)(H,38,41)/t29-/m0/s1
InChIKeyNSTNPALEEZNTEI-LJAQVGFWSA-N
XLogP6.37
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.83
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087422) is N-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCN(c4ccccn4)CC3)ccc21.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is NSTNPALEEZNTEI-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H44N6O2S/c1-5-26(6-2)40-30-13-12-24(21-28(30)37-32(40)22-27-10-9-19-43-27)33(41)38-29(20-23(3)4)34(42)36-25-14-17-39(18-15-25)31-11-7-8-16-35-31/h7-13,16,19,21,23,25-26,29H,5-6,14-15,17-18,20,22H2,1-4H3,(H,36,42)(H,38,41)/t29-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 600.83 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-[(1-pyridin-2-ylpiperidin-4-yl)amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).