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

C25H38FN3O3 — CID 28963145

IUPAC(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCCNC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C25H38FN3O3/c1-5-27-24(32)29-20-11-13-25(4)12-10-19(22(30)21(25)16(20)3)15(2)23(31)28-14-17-6-8-18(26)9-7-17/h6-9,15-16,19-22,30H,5,10-14H2,1-4H3,(H,28,31)(H2,27,29,32)/t15-,16+,19-,20-,21+,22-,25-/m0/s1
InChIKeyRICZWJRTJRILCB-VKJOOLBJSA-N
MW447.60 g/mol
LogP3.59
Rot. Bonds6

About (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-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,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-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 28963145) has the molecular formula C25H38FN3O3 and a molecular weight of 447.60 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-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,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID28963145
Molecular FormulaC25H38FN3O3
Molecular Weight447.60 g/mol
Exact Mass447.29
IUPAC Name(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCCNC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C25H38FN3O3/c1-5-27-24(32)29-20-11-13-25(4)12-10-19(22(30)21(25)16(20)3)15(2)23(31)28-14-17-6-8-18(26)9-7-17/h6-9,15-16,19-22,30H,5,10-14H2,1-4H3,(H,28,31)(H2,27,29,32)/t15-,16+,19-,20-,21+,22-,25-/m0/s1
InChIKeyRICZWJRTJRILCB-VKJOOLBJSA-N
XLogP3.59
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-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,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 28963145) is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-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,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-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,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]propanamide is CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([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,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-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 RICZWJRTJRILCB-VKJOOLBJSA-N. The full InChI is InChI=1S/C25H38FN3O3/c1-5-27-24(32)29-20-11-13-25(4)12-10-19(22(30)21(25)16(20)3)15(2)23(31)28-14-17-6-8-18(26)9-7-17/h6-9,15-16,19-22,30H,5,10-14H2,1-4H3,(H,28,31)(H2,27,29,32)/t15-,16+,19-,20-,21+,22-,25-/m0/s1.
What are the key properties of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-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,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-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 447.60 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-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 28963145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).