1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide

C27H31N5O3 — CID 10310880

IUPAC1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide
SMILESC=CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)C1CCCCC1
InChIInChI=1S/C27H31N5O3/c1-2-16-31(21-11-7-4-8-12-21)26(35)20-13-14-23-22(18-20)29-27(32(23)17-15-24(28)33)30-25(34)19-9-5-3-6-10-19/h2-3,5-6,9-10,13-14,18,21H,1,4,7-8,11-12,15-17H2,(H2,28,33)(H,29,30,34)
InChIKeyGIRDQOYFXWGMLW-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.12
Rot. Bonds9

About 1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide

1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide (PubChem CID 10310880) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide
PubChem CID10310880
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide
SMILESC=CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)C1CCCCC1
InChIInChI=1S/C27H31N5O3/c1-2-16-31(21-11-7-4-8-12-21)26(35)20-13-14-23-22(18-20)29-27(32(23)17-15-24(28)33)30-25(34)19-9-5-3-6-10-19/h2-3,5-6,9-10,13-14,18,21H,1,4,7-8,11-12,15-17H2,(H2,28,33)(H,29,30,34)
InChIKeyGIRDQOYFXWGMLW-UHFFFAOYSA-N
XLogP4.12
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide?
The IUPAC name of 1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide (CID 10310880) is 1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide is C=CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)C1CCCCC1.
What is the InChIKey of 1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide?
The InChIKey is GIRDQOYFXWGMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-2-16-31(21-11-7-4-8-12-21)26(35)20-13-14-23-22(18-20)29-27(32(23)17-15-24(28)33)30-25(34)19-9-5-3-6-10-19/h2-3,5-6,9-10,13-14,18,21H,1,4,7-8,11-12,15-17H2,(H2,28,33)(H,29,30,34).
What are the key properties of 1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide?
1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxopropyl)-2-benzamido-N-cyclohexyl-N-prop-2-enylbenzimidazole-5-carboxamide is sourced from PubChem (CID 10310880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).