N-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C35H46N4O3S — CID 126515123

IUPACN-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CCC(C)C)C(=O)NCCCOCc3ccccc3)ccc21
InChIInChI=1S/C35H46N4O3S/c1-5-28(6-2)39-32-18-16-27(22-31(32)37-33(39)23-29-14-10-21-43-29)34(40)38-30(17-15-25(3)4)35(41)36-19-11-20-42-24-26-12-8-7-9-13-26/h7-10,12-14,16,18,21-22,25,28,30H,5-6,11,15,17,19-20,23-24H2,1-4H3,(H,36,41)(H,38,40)
InChIKeyOEQUGTSERIKQQB-UHFFFAOYSA-N
MW602.85 g/mol
LogP7.31
Rot. Bonds17

About N-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 126515123) has the molecular formula C35H46N4O3S and a molecular weight of 602.85 g/mol. Its IUPAC name is N-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID126515123
Molecular FormulaC35H46N4O3S
Molecular Weight602.85 g/mol
Exact Mass602.33
IUPAC NameN-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CCC(C)C)C(=O)NCCCOCc3ccccc3)ccc21
InChIInChI=1S/C35H46N4O3S/c1-5-28(6-2)39-32-18-16-27(22-31(32)37-33(39)23-29-14-10-21-43-29)34(40)38-30(17-15-25(3)4)35(41)36-19-11-20-42-24-26-12-8-7-9-13-26/h7-10,12-14,16,18,21-22,25,28,30H,5-6,11,15,17,19-20,23-24H2,1-4H3,(H,36,41)(H,38,40)
InChIKeyOEQUGTSERIKQQB-UHFFFAOYSA-N
XLogP7.31
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.85
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 126515123) is N-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CCC(C)C)C(=O)NCCCOCc3ccccc3)ccc21.
What is the InChIKey of N-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is OEQUGTSERIKQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O3S/c1-5-28(6-2)39-32-18-16-27(22-31(32)37-33(39)23-29-14-10-21-43-29)34(40)38-30(17-15-25(3)4)35(41)36-19-11-20-42-24-26-12-8-7-9-13-26/h7-10,12-14,16,18,21-22,25,28,30H,5-6,11,15,17,19-20,23-24H2,1-4H3,(H,36,41)(H,38,40).
What are the key properties of N-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 602.85 g/mol, XLogP of 7.31, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-1-oxo-1-(3-phenylmethoxypropylamino)hexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 126515123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).