N-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C26H34N8O2S — CID 118438632

IUPACN-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)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)NCc3nn[nH]n3)ccc21
InChIInChI=1S/C26H34N8O2S/c1-5-18(6-2)34-22-10-9-17(13-20(22)28-24(34)14-19-8-7-11-37-19)25(35)29-21(12-16(3)4)26(36)27-15-23-30-32-33-31-23/h7-11,13,16,18,21H,5-6,12,14-15H2,1-4H3,(H,27,36)(H,29,35)(H,30,31,32,33)/t21-/m0/s1
InChIKeyPCMCBHNZJFGBHV-NRFANRHFSA-N
MW522.68 g/mol
LogP4.02
Rot. Bonds12

About N-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 118438632) has the molecular formula C26H34N8O2S and a molecular weight of 522.68 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID118438632
Molecular FormulaC26H34N8O2S
Molecular Weight522.68 g/mol
Exact Mass522.25
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)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)NCc3nn[nH]n3)ccc21
InChIInChI=1S/C26H34N8O2S/c1-5-18(6-2)34-22-10-9-17(13-20(22)28-24(34)14-19-8-7-11-37-19)25(35)29-21(12-16(3)4)26(36)27-15-23-30-32-33-31-23/h7-11,13,16,18,21H,5-6,12,14-15H2,1-4H3,(H,27,36)(H,29,35)(H,30,31,32,33)/t21-/m0/s1
InChIKeyPCMCBHNZJFGBHV-NRFANRHFSA-N
XLogP4.02
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)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-(2H-tetrazol-5-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 118438632) is N-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)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-(2H-tetrazol-5-ylmethylamino)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-(2H-tetrazol-5-ylmethylamino)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)NCc3nn[nH]n3)ccc21.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is PCMCBHNZJFGBHV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N8O2S/c1-5-18(6-2)34-22-10-9-17(13-20(22)28-24(34)14-19-8-7-11-37-19)25(35)29-21(12-16(3)4)26(36)27-15-23-30-32-33-31-23/h7-11,13,16,18,21H,5-6,12,14-15H2,1-4H3,(H,27,36)(H,29,35)(H,30,31,32,33)/t21-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 522.68 g/mol, XLogP of 4.02, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 118438632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).