N-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C30H42N4O3S — CID 90087618

IUPACN-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-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)N3CCC[C@@H]3COC)ccc21
InChIInChI=1S/C30H42N4O3S/c1-6-22(7-2)34-27-13-12-21(17-25(27)31-28(34)18-24-11-9-15-38-24)29(35)32-26(16-20(3)4)30(36)33-14-8-10-23(33)19-37-5/h9,11-13,15,17,20,22-23,26H,6-8,10,14,16,18-19H2,1-5H3,(H,32,35)/t23-,26+/m1/s1
InChIKeyIAPNDQKWHUGGFD-BVAGGSTKSA-N
MW538.76 g/mol
LogP5.83
Rot. Bonds12

About N-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087618) has the molecular formula C30H42N4O3S and a molecular weight of 538.76 g/mol. Its IUPAC name is N-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID90087618
Molecular FormulaC30H42N4O3S
Molecular Weight538.76 g/mol
Exact Mass538.30
IUPAC NameN-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-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)N3CCC[C@@H]3COC)ccc21
InChIInChI=1S/C30H42N4O3S/c1-6-22(7-2)34-27-13-12-21(17-25(27)31-28(34)18-24-11-9-15-38-24)29(35)32-26(16-20(3)4)30(36)33-14-8-10-23(33)19-37-5/h9,11-13,15,17,20,22-23,26H,6-8,10,14,16,18-19H2,1-5H3,(H,32,35)/t23-,26+/m1/s1
InChIKeyIAPNDQKWHUGGFD-BVAGGSTKSA-N
XLogP5.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087618) is N-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-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)N3CCC[C@@H]3COC)ccc21.
What is the InChIKey of N-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is IAPNDQKWHUGGFD-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H42N4O3S/c1-6-22(7-2)34-27-13-12-21(17-25(27)31-28(34)18-24-11-9-15-38-24)29(35)32-26(16-20(3)4)30(36)33-14-8-10-23(33)19-37-5/h9,11-13,15,17,20,22-23,26H,6-8,10,14,16,18-19H2,1-5H3,(H,32,35)/t23-,26+/m1/s1.
What are the key properties of N-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 538.76 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).