N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide

C22H36N2O3 — CID 28962762

IUPACN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NC3CC3)CC[C@@]2(C)CC[C@@H]1NC(=O)C1CC1
InChIInChI=1S/C22H36N2O3/c1-12(20(26)23-15-6-7-15)16-8-10-22(3)11-9-17(13(2)18(22)19(16)25)24-21(27)14-4-5-14/h12-19,25H,4-11H2,1-3H3,(H,23,26)(H,24,27)/t12-,13+,16-,17-,18+,19-,22-/m0/s1
InChIKeyQRLPNJWAPSTPDF-WPVLZUISSA-N
MW376.54 g/mol
LogP2.62
Rot. Bonds5

About N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide

N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide (PubChem CID 28962762) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide
PubChem CID28962762
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC NameN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NC3CC3)CC[C@@]2(C)CC[C@@H]1NC(=O)C1CC1
InChIInChI=1S/C22H36N2O3/c1-12(20(26)23-15-6-7-15)16-8-10-22(3)11-9-17(13(2)18(22)19(16)25)24-21(27)14-4-5-14/h12-19,25H,4-11H2,1-3H3,(H,23,26)(H,24,27)/t12-,13+,16-,17-,18+,19-,22-/m0/s1
InChIKeyQRLPNJWAPSTPDF-WPVLZUISSA-N
XLogP2.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[(1S,2S,4aS,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]cyclohexanecarboxamide
CID 28962717
2-(7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)-N-cyclohexylpropanamide
CID 74578511
(2S)-2-[(1S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-cyclopentylpropanamide
CID 45361670
N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 28962521
N-cyclopentyl-2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanamide
CID 74578712
N-[(1R,2S,4aR,7R,8S,8aS)-7-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 162805568
(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)-7-[(2S)-1-(cyclohexylamino)-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 28963065
N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 162802365
N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide
CID 162805612
N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide
CID 28962702
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,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide (CID 28962762) is N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide is C[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NC3CC3)CC[C@@]2(C)CC[C@@H]1NC(=O)C1CC1.
What is the InChIKey of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide?
The InChIKey is QRLPNJWAPSTPDF-WPVLZUISSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-12(20(26)23-15-6-7-15)16-8-10-22(3)11-9-17(13(2)18(22)19(16)25)24-21(27)14-4-5-14/h12-19,25H,4-11H2,1-3H3,(H,23,26)(H,24,27)/t12-,13+,16-,17-,18+,19-,22-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide?
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide has a molecular weight of 376.54 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 28962762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).