(2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide

C31H43NO4 — CID 158847459

IUPAC(2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide
SMILESCC(C)C[C@H](CC(=O)[C@@H](C)Cc1cccc2ccccc12)C(=O)N[C@H](CCCO)C[C@@H]1CCCC1=O
InChIInChI=1S/C31H43NO4/c1-21(2)17-26(31(36)32-27(13-8-16-33)19-25-12-7-15-29(25)34)20-30(35)22(3)18-24-11-6-10-23-9-4-5-14-28(23)24/h4-6,9-11,14,21-22,25-27,33H,7-8,12-13,15-20H2,1-3H3,(H,32,36)/t22-,25-,26+,27+/m0/s1
InChIKeyGPAYRDMGDZEKSW-WOTGAKFBSA-N
MW493.69 g/mol
LogP5.66
Rot. Bonds14

About (2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide

(2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide (PubChem CID 158847459) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is (2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide.

Molecular Properties

Compound Name(2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide
PubChem CID158847459
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Name(2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide
SMILESCC(C)C[C@H](CC(=O)[C@@H](C)Cc1cccc2ccccc12)C(=O)N[C@H](CCCO)C[C@@H]1CCCC1=O
InChIInChI=1S/C31H43NO4/c1-21(2)17-26(31(36)32-27(13-8-16-33)19-25-12-7-15-29(25)34)20-30(35)22(3)18-24-11-6-10-23-9-4-5-14-28(23)24/h4-6,9-11,14,21-22,25-27,33H,7-8,12-13,15-20H2,1-3H3,(H,32,36)/t22-,25-,26+,27+/m0/s1
InChIKeyGPAYRDMGDZEKSW-WOTGAKFBSA-N
XLogP5.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide with MolForge

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Related Compounds

benzyl N-[(2S,5R)-5-[[(2S)-4-fluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate
CID 160708176
5-methyl-N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]-1,2-oxazole-3-carboxamide
CID 157415165
benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate
CID 157346892
benzyl N-[(2R,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide
CID 162233769
N-[(1S)-1-(1,3-dioxolan-2-yl)-2-[(1S)-2-oxocyclopentyl]ethyl]-4-methyl-2-[[(2S)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]pentanamide
CID 161138500
methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(3-methylthiophene-2-carbonyl)amino]-6-naphthalen-1-yl-4-oxohexanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate
CID 157067238
(2R,5S)-6-(4-fluorophenyl)-5-methyl-2-(2-methylpropyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hexanamide
CID 158482074
bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate
CID 158494901
(2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide
CID 165065279
CID 158863674
CID 158863674
(2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 10668631
1-diethoxyphosphorylpropan-2-one;bis(ethyl (E)-4-[[(2R,5S)-2-(2-methylpropyl)-5-[(3-methylthiophene-2-carbonyl)amino]-6-naphthalen-1-yl-4-oxohexanoyl]amino]-5-[(1S)-2-oxocyclohexyl]pent-2-enoate);3-methyl-N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]thiophene-2-carboxamide
CID 157403468

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide?
The IUPAC name of (2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide (CID 158847459) is (2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide.
What is the SMILES notation for (2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide?
The canonical SMILES for (2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide is CC(C)C[C@H](CC(=O)[C@@H](C)Cc1cccc2ccccc12)C(=O)N[C@H](CCCO)C[C@@H]1CCCC1=O.
What is the InChIKey of (2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide?
The InChIKey is GPAYRDMGDZEKSW-WOTGAKFBSA-N. The full InChI is InChI=1S/C31H43NO4/c1-21(2)17-26(31(36)32-27(13-8-16-33)19-25-12-7-15-29(25)34)20-30(35)22(3)18-24-11-6-10-23-9-4-5-14-28(23)24/h4-6,9-11,14,21-22,25-27,33H,7-8,12-13,15-20H2,1-3H3,(H,32,36)/t22-,25-,26+,27+/m0/s1.
What are the key properties of (2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide?
(2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide has a molecular weight of 493.69 g/mol, XLogP of 5.66, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[(2R)-5-hydroxy-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanamide is sourced from PubChem (CID 158847459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).