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

C36H44N2O6S — CID 157067238

IUPACmethyl (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
SMILESCOC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1sccc1C)CC(C)C
InChIInChI=1S/C36H44N2O6S/c1-22(2)18-27(34(41)38-30(36(43)44-4)20-26-11-6-8-15-31(26)39)21-32(40)29(37-35(42)33-23(3)16-17-45-33)19-25-13-9-12-24-10-5-7-14-28(24)25/h5,7,9-10,12-14,16-17,22,26-27,29-30H,6,8,11,15,18-21H2,1-4H3,(H,37,42)(H,38,41)/t26-,27+,29-,30-/m0/s1
InChIKeyBGEKHHIKLOGYER-OEKFVFTMSA-N
MW632.82 g/mol
LogP5.98
Rot. Bonds14

About 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

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 (PubChem CID 157067238) has the molecular formula C36H44N2O6S and a molecular weight of 632.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID157067238
Molecular FormulaC36H44N2O6S
Molecular Weight632.82 g/mol
Exact Mass632.29
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1sccc1C)CC(C)C
InChIInChI=1S/C36H44N2O6S/c1-22(2)18-27(34(41)38-30(36(43)44-4)20-26-11-6-8-15-31(26)39)21-32(40)29(37-35(42)33-23(3)16-17-45-33)19-25-13-9-12-24-10-5-7-14-28(24)25/h5,7,9-10,12-14,16-17,22,26-27,29-30H,6,8,11,15,18-21H2,1-4H3,(H,37,42)(H,38,41)/t26-,27+,29-,30-/m0/s1
InChIKeyBGEKHHIKLOGYER-OEKFVFTMSA-N
XLogP5.98
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.82
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
ethane;ethyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-5-[(1S)-2-oxocyclohexyl]pent-2-enoate;N-[(2S,5R)-1-(4-fluorophenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;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;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;(2R)-4-methyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]pentanamide
CID 167651494
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)-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
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
ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
CID 155470302
(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
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
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
CID 158863674
CID 158863674
[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate
CID 164995750

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1sccc1C)CC(C)C.
What is the InChIKey of 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?
The InChIKey is BGEKHHIKLOGYER-OEKFVFTMSA-N. The full InChI is InChI=1S/C36H44N2O6S/c1-22(2)18-27(34(41)38-30(36(43)44-4)20-26-11-6-8-15-31(26)39)21-32(40)29(37-35(42)33-23(3)16-17-45-33)19-25-13-9-12-24-10-5-7-14-28(24)25/h5,7,9-10,12-14,16-17,22,26-27,29-30H,6,8,11,15,18-21H2,1-4H3,(H,37,42)(H,38,41)/t26-,27+,29-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 632.82 g/mol, XLogP of 5.98, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157067238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).