(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide

C29H44N2O3 — CID 28962880

IUPAC(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NC3CCCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)Cc1ccccc1
InChIInChI=1S/C29H44N2O3/c1-19(28(34)30-22-12-8-5-9-13-22)23-14-16-29(3)17-15-24(20(2)26(29)27(23)33)31-25(32)18-21-10-6-4-7-11-21/h4,6-7,10-11,19-20,22-24,26-27,33H,5,8-9,12-18H2,1-3H3,(H,30,34)(H,31,32)/t19-,20+,23+,24-,26+,27-,29-/m0/s1
InChIKeyUTDLFLXAYSODMF-YXQGMHLXSA-N
MW468.68 g/mol
LogP4.62
Rot. Bonds6

About (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide

(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide (PubChem CID 28962880) has the molecular formula C29H44N2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide
PubChem CID28962880
Molecular FormulaC29H44N2O3
Molecular Weight468.68 g/mol
Exact Mass468.34
IUPAC Name(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NC3CCCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)Cc1ccccc1
InChIInChI=1S/C29H44N2O3/c1-19(28(34)30-22-12-8-5-9-13-22)23-14-16-29(3)17-15-24(20(2)26(29)27(23)33)31-25(32)18-21-10-6-4-7-11-21/h4,6-7,10-11,19-20,22-24,26-27,33H,5,8-9,12-18H2,1-3H3,(H,30,34)(H,31,32)/t19-,20+,23+,24-,26+,27-,29-/m0/s1
InChIKeyUTDLFLXAYSODMF-YXQGMHLXSA-N
XLogP4.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.68
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide with MolForge

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Related Compounds

(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide
CID 38031486
N-cyclopentyl-2-[1-hydroxy-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanamide
CID 75132057
(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide
CID 28962886
2-(7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)-N-cyclohexylpropanamide
CID 74578511
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
CID 28963065
(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 28962905
N-cyclopentyl-2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanamide
CID 74578712
N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 162802365
N-[(1R,2S,4aR,7R,8S,8aS)-7-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 162805568
(2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclopentylpropanamide
CID 45361670
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide
CID 38031627
N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide
CID 162805612

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide (CID 28962880) is (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide is C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NC3CCCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide?
The InChIKey is UTDLFLXAYSODMF-YXQGMHLXSA-N. The full InChI is InChI=1S/C29H44N2O3/c1-19(28(34)30-22-12-8-5-9-13-22)23-14-16-29(3)17-15-24(20(2)26(29)27(23)33)31-25(32)18-21-10-6-4-7-11-21/h4,6-7,10-11,19-20,22-24,26-27,33H,5,8-9,12-18H2,1-3H3,(H,30,34)(H,31,32)/t19-,20+,23+,24-,26+,27-,29-/m0/s1.
What are the key properties of (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide?
(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide has a molecular weight of 468.68 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclohexylpropanamide is sourced from PubChem (CID 28962880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).