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

C27H36FN3O4 — CID 45361661

IUPAC(2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NCc3ccco3)CC[C@@]2(C)CC[C@@H]1NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C27H36FN3O4/c1-16(25(33)29-15-20-8-5-13-35-20)21-9-11-27(3)12-10-22(17(2)23(27)24(21)32)31-26(34)30-19-7-4-6-18(28)14-19/h4-8,13-14,16-17,21-24,32H,9-12,15H2,1-3H3,(H,29,33)(H2,30,31,34)/t16-,17+,21?,22-,23+,24-,27-/m0/s1
InChIKeyICZMWROTBALGCY-GQEAFVQQSA-N
MW485.60 g/mol
LogP4.68
Rot. Bonds6

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

(2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 45361661) has the molecular formula C27H36FN3O4 and a molecular weight of 485.60 g/mol. Its IUPAC name is (2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide
PubChem CID45361661
Molecular FormulaC27H36FN3O4
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Name(2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NCc3ccco3)CC[C@@]2(C)CC[C@@H]1NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C27H36FN3O4/c1-16(25(33)29-15-20-8-5-13-35-20)21-9-11-27(3)12-10-22(17(2)23(27)24(21)32)31-26(34)30-19-7-4-6-18(28)14-19/h4-8,13-14,16-17,21-24,32H,9-12,15H2,1-3H3,(H,29,33)(H2,30,31,34)/t16-,17+,21?,22-,23+,24-,27-/m0/s1
InChIKeyICZMWROTBALGCY-GQEAFVQQSA-N
XLogP4.68
TPSA103.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide
CID 28962622
1-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-(3-fluorophenyl)urea
CID 163152536
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(furan-2-ylmethylamino)-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 28962942
(2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 162807571
(2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 162810292
(2S)-2-[(1S,2R,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-propan-2-ylpropanamide
CID 28963150
(2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 162804752
N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
CID 162808240
N-[8-hydroxy-1,4a-dimethyl-7-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 74578543
2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 74578802
N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-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 95222838
1-(3-fluorophenyl)-3-[(2R)-4-(furan-2-yl)butan-2-yl]urea
CID 1460428

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide (CID 45361661) is (2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide is C[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NCc3ccco3)CC[C@@]2(C)CC[C@@H]1NC(=O)Nc1cccc(F)c1.
What is the InChIKey of (2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is ICZMWROTBALGCY-GQEAFVQQSA-N. The full InChI is InChI=1S/C27H36FN3O4/c1-16(25(33)29-15-20-8-5-13-35-20)21-9-11-27(3)12-10-22(17(2)23(27)24(21)32)31-26(34)30-19-7-4-6-18(28)14-19/h4-8,13-14,16-17,21-24,32H,9-12,15H2,1-3H3,(H,29,33)(H2,30,31,34)/t16-,17+,21?,22-,23+,24-,27-/m0/s1.
What are the key properties of (2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide?
(2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 485.60 g/mol, XLogP of 4.68, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,4aS,7S,8S,8aS)-7-[(3-fluorophenyl)carbamoylamino]-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 45361661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).