5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid

C28H28N2O6 — CID 11294736

IUPAC5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)CC(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)C1
InChIInChI=1S/C28H28N2O6/c31-25(20-13-21(27(33)34)15-22(14-20)28(35)36)30-24(12-17-6-2-1-3-7-17)26(32)29-23-11-10-18-8-4-5-9-19(18)16-23/h1-11,16,20-22,24H,12-15H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)
InChIKeyTWUTTWLWAQNNCR-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.71
Rot. Bonds8

About 5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid

5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid (PubChem CID 11294736) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
PubChem CID11294736
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)CC(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)C1
InChIInChI=1S/C28H28N2O6/c31-25(20-13-21(27(33)34)15-22(14-20)28(35)36)30-24(12-17-6-2-1-3-7-17)26(32)29-23-11-10-18-8-4-5-9-19(18)16-23/h1-11,16,20-22,24H,12-15H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)
InChIKeyTWUTTWLWAQNNCR-UHFFFAOYSA-N
XLogP3.71
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 143048099
5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 143048112
2-[(1-anilino-1-oxo-3-phenylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 119184676
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
benzyl N-[2-[[2-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 95566021
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 67459092
N-naphthalen-2-yl-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
CID 4509851
bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride
CID 173379990
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide
CID 54435355
N-[(2R)-1-oxo-3-phenyl-1-(3,4,5-trimethoxyanilino)propan-2-yl]cyclohexanecarboxamide
CID 41170779
3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide
CID 142830946

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid (CID 11294736) is 5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid is O=C(O)C1CC(C(=O)O)CC(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)C1.
What is the InChIKey of 5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid?
The InChIKey is TWUTTWLWAQNNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c31-25(20-13-21(27(33)34)15-22(14-20)28(35)36)30-24(12-17-6-2-1-3-7-17)26(32)29-23-11-10-18-8-4-5-9-19(18)16-23/h1-11,16,20-22,24H,12-15H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36).
What are the key properties of 5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid?
5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid has a molecular weight of 488.54 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 11294736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).