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

C27H43N3O3 — CID 45361425

IUPACN-[(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
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NCc3cccnc3)CC[C@@]2(C)CC[C@@H]1NC(=O)CC(C)(C)C
InChIInChI=1S/C27H43N3O3/c1-17(25(33)29-16-19-8-7-13-28-15-19)20-9-11-27(6)12-10-21(18(2)23(27)24(20)32)30-22(31)14-26(3,4)5/h7-8,13,15,17-18,20-21,23-24,32H,9-12,14,16H2,1-6H3,(H,29,33)(H,30,31)/t17-,18+,20?,21-,23+,24-,27-/m0/s1
InChIKeyQMXFOBFMPPJCNN-VFVRIHJJSA-N
MW457.66 g/mol
LogP4.08
Rot. Bonds6

About 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

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 (PubChem CID 45361425) has the molecular formula C27H43N3O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID45361425
Molecular FormulaC27H43N3O3
Molecular Weight457.66 g/mol
Exact Mass457.33
IUPAC NameN-[(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
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NCc3cccnc3)CC[C@@]2(C)CC[C@@H]1NC(=O)CC(C)(C)C
InChIInChI=1S/C27H43N3O3/c1-17(25(33)29-16-19-8-7-13-28-15-19)20-9-11-27(6)12-10-21(18(2)23(27)24(20)32)30-22(31)14-26(3,4)5/h7-8,13,15,17-18,20-21,23-24,32H,9-12,14,16H2,1-6H3,(H,29,33)(H,30,31)/t17-,18+,20?,21-,23+,24-,27-/m0/s1
InChIKeyQMXFOBFMPPJCNN-VFVRIHJJSA-N
XLogP4.08
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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
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
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide
CID 134787211
(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,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
(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
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
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
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,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-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 28963101
N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 162813411
N-[8-hydroxy-7-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide
CID 75112078

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NCc3cccnc3)CC[C@@]2(C)CC[C@@H]1NC(=O)CC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is QMXFOBFMPPJCNN-VFVRIHJJSA-N. The full InChI is InChI=1S/C27H43N3O3/c1-17(25(33)29-16-19-8-7-13-28-15-19)20-9-11-27(6)12-10-21(18(2)23(27)24(20)32)30-22(31)14-26(3,4)5/h7-8,13,15,17-18,20-21,23-24,32H,9-12,14,16H2,1-6H3,(H,29,33)(H,30,31)/t17-,18+,20?,21-,23+,24-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.66 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45361425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).