N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide

C31H47NO6 — CID 58359174

IUPACN-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide
SMILESCC(=O)CCC(=O)C[C@@H](CCCC1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CO
InChIInChI=1S/C31H47NO6/c1-23(34)15-16-27(35)19-26(14-8-13-24-9-4-2-5-10-24)21-30(37)29(20-25-11-6-3-7-12-25)32-31(38)18-17-28(36)22-33/h3,6-7,11-12,24,26,29-30,33,37H,2,4-5,8-10,13-22H2,1H3,(H,32,38)/t26-,29+,30+/m1/s1
InChIKeyPIURGPLTBZDDOY-POLDFPFKSA-N
MW529.72 g/mol
LogP4.50
Rot. Bonds19

About N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide

N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide (PubChem CID 58359174) has the molecular formula C31H47NO6 and a molecular weight of 529.72 g/mol. Its IUPAC name is N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide.

Molecular Properties

Compound NameN-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide
PubChem CID58359174
Molecular FormulaC31H47NO6
Molecular Weight529.72 g/mol
Exact Mass529.34
IUPAC NameN-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide
SMILESCC(=O)CCC(=O)C[C@@H](CCCC1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CO
InChIInChI=1S/C31H47NO6/c1-23(34)15-16-27(35)19-26(14-8-13-24-9-4-2-5-10-24)21-30(37)29(20-25-11-6-3-7-12-25)32-31(38)18-17-28(36)22-33/h3,6-7,11-12,24,26,29-30,33,37H,2,4-5,8-10,13-22H2,1H3,(H,32,38)/t26-,29+,30+/m1/s1
InChIKeyPIURGPLTBZDDOY-POLDFPFKSA-N
XLogP4.50
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.72
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3S,5S)-5-(2-cyclohexyl-2-oxoethyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide;N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-4-fluoro-2-hydroxybenzamide
CID 123622992
methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate
CID 70315327
N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide
CID 70316954
N-[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 59132104
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide
CID 11350806
[(2S,3S)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87741183
3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24901427
methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate
CID 73203539
[6-cyclopentyl-3-(3-cyclopentylpropyl)hexyl]benzene
CID 564248
N-[4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143203130
N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide
CID 22958086
(2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide
CID 15948846

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide?
The IUPAC name of N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide (CID 58359174) is N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide.
What is the SMILES notation for N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide?
The canonical SMILES for N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide is CC(=O)CCC(=O)C[C@@H](CCCC1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CO.
What is the InChIKey of N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide?
The InChIKey is PIURGPLTBZDDOY-POLDFPFKSA-N. The full InChI is InChI=1S/C31H47NO6/c1-23(34)15-16-27(35)19-26(14-8-13-24-9-4-2-5-10-24)21-30(37)29(20-25-11-6-3-7-12-25)32-31(38)18-17-28(36)22-33/h3,6-7,11-12,24,26,29-30,33,37H,2,4-5,8-10,13-22H2,1H3,(H,32,38)/t26-,29+,30+/m1/s1.
What are the key properties of N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide?
N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide has a molecular weight of 529.72 g/mol, XLogP of 4.50, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide is sourced from PubChem (CID 58359174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).