N-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide

C21H30N4O4 — CID 169420624

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide
SMILESCC(C)(CO)NC(=O)C1CCC(NC(=O)CCn2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H30N4O4/c1-21(2,13-26)24-19(28)14-7-9-15(10-8-14)22-18(27)11-12-25-17-6-4-3-5-16(17)23-20(25)29/h3-6,14-15,26H,7-13H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)
InChIKeyIPQYTFSITPVEBW-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.28
Rot. Bonds7

About N-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide

N-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide (PubChem CID 169420624) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide
PubChem CID169420624
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide
SMILESCC(C)(CO)NC(=O)C1CCC(NC(=O)CCn2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H30N4O4/c1-21(2,13-26)24-19(28)14-7-9-15(10-8-14)22-18(27)11-12-25-17-6-4-3-5-16(17)23-20(25)29/h3-6,14-15,26H,7-13H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)
InChIKeyIPQYTFSITPVEBW-UHFFFAOYSA-N
XLogP1.28
TPSA116.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide (CID 169420624) is N-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide is CC(C)(CO)NC(=O)C1CCC(NC(=O)CCn2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide?
The InChIKey is IPQYTFSITPVEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-21(2,13-26)24-19(28)14-7-9-15(10-8-14)22-18(27)11-12-25-17-6-4-3-5-16(17)23-20(25)29/h3-6,14-15,26H,7-13H2,1-2H3,(H,22,27)(H,23,29)(H,24,28).
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide?
N-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 1.28, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 169420624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).