3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide

C30H36N4O3 — CID 73053736

IUPAC3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)CCn1c(CC)nc2ccccc21)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C30H36N4O3/c1-3-23(35)15-9-6-10-17-25(30-31-21-27(37-30)22-13-7-5-8-14-22)33-29(36)19-20-34-26-18-12-11-16-24(26)32-28(34)4-2/h5,7-8,11-14,16,18,21,25H,3-4,6,9-10,15,17,19-20H2,1-2H3,(H,33,36)/t25-/m0/s1
InChIKeyXAODJCVYKUISAX-VWLOTQADSA-N
MW500.64 g/mol
LogP6.43
Rot. Bonds14

About 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide

3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide (PubChem CID 73053736) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide.

Molecular Properties

Compound Name3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide
PubChem CID73053736
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)CCn1c(CC)nc2ccccc21)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C30H36N4O3/c1-3-23(35)15-9-6-10-17-25(30-31-21-27(37-30)22-13-7-5-8-14-22)33-29(36)19-20-34-26-18-12-11-16-24(26)32-28(34)4-2/h5,7-8,11-14,16,18,21,25H,3-4,6,9-10,15,17,19-20H2,1-2H3,(H,33,36)/t25-/m0/s1
InChIKeyXAODJCVYKUISAX-VWLOTQADSA-N
XLogP6.43
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(6-phenyl-2-pyridinyl)nonyl]propanamide
CID 87332181
3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid
CID 171929618
3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide
CID 90036414
N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]-1H-indole-6-carboxamide
CID 73058110
2-chloro-N-[7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]pyridine-4-carboxamide
CID 118275081
2-methyl-N-[7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]oxolane-2-carboxamide
CID 123615842
7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
CID 118453129
2-(dimethylamino)-2-methyl-N-[(1S)-1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide
CID 73057534
1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
CID 139073818
(7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide
CID 90149274
1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide
CID 90071003
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide?
The IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide (CID 73053736) is 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide.
What is the SMILES notation for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide?
The canonical SMILES for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide is CCC(=O)CCCCC[C@H](NC(=O)CCn1c(CC)nc2ccccc21)c1ncc(-c2ccccc2)o1.
What is the InChIKey of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide?
The InChIKey is XAODJCVYKUISAX-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-3-23(35)15-9-6-10-17-25(30-31-21-27(37-30)22-13-7-5-8-14-22)33-29(36)19-20-34-26-18-12-11-16-24(26)32-28(34)4-2/h5,7-8,11-14,16,18,21,25H,3-4,6,9-10,15,17,19-20H2,1-2H3,(H,33,36)/t25-/m0/s1.
What are the key properties of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide?
3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide has a molecular weight of 500.64 g/mol, XLogP of 6.43, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]propanamide is sourced from PubChem (CID 73053736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).