(2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide

C24H35FN2O3 — CID 45361356

IUPAC(2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(=O)N[C@H]1CC[C@]2(C)CCC([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C24H35FN2O3/c1-14(23(30)26-13-17-5-7-18(25)8-6-17)19-9-11-24(4)12-10-20(27-16(3)28)15(2)21(24)22(19)29/h5-8,14-15,19-22,29H,9-13H2,1-4H3,(H,26,30)(H,27,28)/t14-,15+,19?,20-,21+,22-,24-/m0/s1
InChIKeyHHVXTHDWGRNAJO-FZYOFFSQSA-N
MW418.55 g/mol
LogP3.41
Rot. Bonds5

About (2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide

(2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 45361356) has the molecular formula C24H35FN2O3 and a molecular weight of 418.55 g/mol. Its IUPAC name is (2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID45361356
Molecular FormulaC24H35FN2O3
Molecular Weight418.55 g/mol
Exact Mass418.26
IUPAC Name(2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(=O)N[C@H]1CC[C@]2(C)CCC([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C24H35FN2O3/c1-14(23(30)26-13-17-5-7-18(25)8-6-17)19-9-11-24(4)12-10-20(27-16(3)28)15(2)21(24)22(19)29/h5-8,14-15,19-22,29H,9-13H2,1-4H3,(H,26,30)(H,27,28)/t14-,15+,19?,20-,21+,22-,24-/m0/s1
InChIKeyHHVXTHDWGRNAJO-FZYOFFSQSA-N
XLogP3.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 45361356) is (2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide is CC(=O)N[C@H]1CC[C@]2(C)CCC([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@H]2[C@@H]1C.
What is the InChIKey of (2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is HHVXTHDWGRNAJO-FZYOFFSQSA-N. The full InChI is InChI=1S/C24H35FN2O3/c1-14(23(30)26-13-17-5-7-18(25)8-6-17)19-9-11-24(4)12-10-20(27-16(3)28)15(2)21(24)22(19)29/h5-8,14-15,19-22,29H,9-13H2,1-4H3,(H,26,30)(H,27,28)/t14-,15+,19?,20-,21+,22-,24-/m0/s1.
What are the key properties of (2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
(2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 418.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 45361356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).