N-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide

C23H40N2O3 — CID 58018242

IUPACN-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide
SMILESCCC(CO)NC(=O)CCCCCNC(=O)[C@@H](C)C1=CCC(CC(C)C)C=C1
InChIInChI=1S/C23H40N2O3/c1-5-21(16-26)25-22(27)9-7-6-8-14-24-23(28)18(4)20-12-10-19(11-13-20)15-17(2)3/h10,12-13,17-19,21,26H,5-9,11,14-16H2,1-4H3,(H,24,28)(H,25,27)/t18-,19?,21?/m0/s1
InChIKeyOOFUOWRQPVMERW-JSOIOWGOSA-N
MW392.58 g/mol
LogP3.73
Rot. Bonds13

About N-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide

N-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide (PubChem CID 58018242) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide
PubChem CID58018242
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC NameN-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide
SMILESCCC(CO)NC(=O)CCCCCNC(=O)[C@@H](C)C1=CCC(CC(C)C)C=C1
InChIInChI=1S/C23H40N2O3/c1-5-21(16-26)25-22(27)9-7-6-8-14-24-23(28)18(4)20-12-10-19(11-13-20)15-17(2)3/h10,12-13,17-19,21,26H,5-9,11,14-16H2,1-4H3,(H,24,28)(H,25,27)/t18-,19?,21?/m0/s1
InChIKeyOOFUOWRQPVMERW-JSOIOWGOSA-N
XLogP3.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide (CID 58018242) is N-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide is CCC(CO)NC(=O)CCCCCNC(=O)[C@@H](C)C1=CCC(CC(C)C)C=C1.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide?
The InChIKey is OOFUOWRQPVMERW-JSOIOWGOSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-5-21(16-26)25-22(27)9-7-6-8-14-24-23(28)18(4)20-12-10-19(11-13-20)15-17(2)3/h10,12-13,17-19,21,26H,5-9,11,14-16H2,1-4H3,(H,24,28)(H,25,27)/t18-,19?,21?/m0/s1.
What are the key properties of N-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide?
N-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide has a molecular weight of 392.58 g/mol, XLogP of 3.73, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-6-[[(2S)-2-[4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoyl]amino]hexanamide is sourced from PubChem (CID 58018242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).