(2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide

C25H39N3O4 — CID 163066367

IUPAC(2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCOCCC(=O)N[C@H]1CC[C@@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@H]2[C@H]1C
InChIInChI=1S/C25H39N3O4/c1-16(24(31)27-15-18-6-5-12-26-14-18)19-7-10-25(3)11-8-20(17(2)22(25)23(19)30)28-21(29)9-13-32-4/h5-6,12,14,16-17,19-20,22-23,30H,7-11,13,15H2,1-4H3,(H,27,31)(H,28,29)/t16-,17-,19+,20-,22+,23-,25+/m0/s1
InChIKeyRIDTUMWMYWONTE-WUYZJJSASA-N
MW445.60 g/mol
LogP2.68
Rot. Bonds8

About (2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide

(2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 163066367) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID163066367
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name(2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCOCCC(=O)N[C@H]1CC[C@@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@H]2[C@H]1C
InChIInChI=1S/C25H39N3O4/c1-16(24(31)27-15-18-6-5-12-26-14-18)19-7-10-25(3)11-8-20(17(2)22(25)23(19)30)28-21(29)9-13-32-4/h5-6,12,14,16-17,19-20,22-23,30H,7-11,13,15H2,1-4H3,(H,27,31)(H,28,29)/t16-,17-,19+,20-,22+,23-,25+/m0/s1
InChIKeyRIDTUMWMYWONTE-WUYZJJSASA-N
XLogP2.68
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide
CID 45361425
N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
CID 45361617
(2S)-2-[(1S,2R,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-[(4-methoxyphenyl)methyl]propanamide
CID 162811328
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 28962986
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
CID 95222841
(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
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
N-[7-[1-[(2-chlorophenyl)methylamino]-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 74578671
N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
CID 163022608
(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
(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
(2S)-2-[(1S,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-(pyridin-2-ylmethyl)propanamide
CID 45361656

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 163066367) is (2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide is COCCC(=O)N[C@H]1CC[C@@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@H]2[C@H]1C.
What is the InChIKey of (2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is RIDTUMWMYWONTE-WUYZJJSASA-N. The full InChI is InChI=1S/C25H39N3O4/c1-16(24(31)27-15-18-6-5-12-26-14-18)19-7-10-25(3)11-8-20(17(2)22(25)23(19)30)28-21(29)9-13-32-4/h5-6,12,14,16-17,19-20,22-23,30H,7-11,13,15H2,1-4H3,(H,27,31)(H,28,29)/t16-,17-,19+,20-,22+,23-,25+/m0/s1.
What are the key properties of (2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide?
(2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 445.60 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 163066367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).