5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid

C23H28N2O5 — CID 110157077

IUPAC5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N[C@@H]1CCC[C@@H](Nc2ccccc2Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C23H28N2O5/c26-21(14-7-15-22(27)28)25-19-12-6-11-18(23(19)29)24-17-10-4-5-13-20(17)30-16-8-2-1-3-9-16/h1-5,8-10,13,18-19,23-24,29H,6-7,11-12,14-15H2,(H,25,26)(H,27,28)/t18-,19-,23+/m1/s1
InChIKeyMGDPQJGAYVFKAP-PWHSHALESA-N
MW412.49 g/mol
LogP3.54
Rot. Bonds9

About 5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid

5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid (PubChem CID 110157077) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid
PubChem CID110157077
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N[C@@H]1CCC[C@@H](Nc2ccccc2Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C23H28N2O5/c26-21(14-7-15-22(27)28)25-19-12-6-11-18(23(19)29)24-17-10-4-5-13-20(17)30-16-8-2-1-3-9-16/h1-5,8-10,13,18-19,23-24,29H,6-7,11-12,14-15H2,(H,25,26)(H,27,28)/t18-,19-,23+/m1/s1
InChIKeyMGDPQJGAYVFKAP-PWHSHALESA-N
XLogP3.54
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid
CID 110147492
(1R,2R,6R)-2-(methylamino)-6-(2-phenoxyanilino)cyclohexan-1-ol
CID 110158483
(1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol
CID 110129018
4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid
CID 110147493
N-[(1R,2R,3R)-2,3-dihydroxycyclohexyl]-2-phenoxyacetamide
CID 110164138
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
CID 7317755
2-[cyclohexyl(methyl)amino]-N-(2-phenoxyphenyl)acetamide
CID 46800677
2-[[(1S,2S)-2-methylcyclohexyl]amino]-N-(2-phenoxyphenyl)acetamide
CID 8965725
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide
CID 11896713
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide
CID 11896715
N-(cyclopentylcarbamoyl)-2-(2-phenoxyanilino)acetamide
CID 17404437
3-(2-ethylpiperidin-1-yl)-N-(2-phenoxyphenyl)propanamide
CID 109032793

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid (CID 110157077) is 5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)N[C@@H]1CCC[C@@H](Nc2ccccc2Oc2ccccc2)[C@@H]1O.
What is the InChIKey of 5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid?
The InChIKey is MGDPQJGAYVFKAP-PWHSHALESA-N. The full InChI is InChI=1S/C23H28N2O5/c26-21(14-7-15-22(27)28)25-19-12-6-11-18(23(19)29)24-17-10-4-5-13-20(17)30-16-8-2-1-3-9-16/h1-5,8-10,13,18-19,23-24,29H,6-7,11-12,14-15H2,(H,25,26)(H,27,28)/t18-,19-,23+/m1/s1.
What are the key properties of 5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid?
5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid has a molecular weight of 412.49 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 110157077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).