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

C24H44N2O3 — CID 134787211

IUPACN-[(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
SMILESCC(C)NC(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H44N2O3/c1-14(2)25-22(29)15(3)17-9-11-24(8)12-10-18(16(4)20(24)21(17)28)26-19(27)13-23(5,6)7/h14-18,20-21,28H,9-13H2,1-8H3,(H,25,29)(H,26,27)/t15?,16-,17+,18+,20-,21+,24+/m1/s1
InChIKeyLWROPTZCTLZFDI-UVQSHHPDSA-N
MW408.63 g/mol
LogP3.89
Rot. Bonds5

About 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

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 (PubChem CID 134787211) has the molecular formula C24H44N2O3 and a molecular weight of 408.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID134787211
Molecular FormulaC24H44N2O3
Molecular Weight408.63 g/mol
Exact Mass408.34
IUPAC NameN-[(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
SMILESCC(C)NC(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H44N2O3/c1-14(2)25-22(29)15(3)17-9-11-24(8)12-10-18(16(4)20(24)21(17)28)26-19(27)13-23(5,6)7/h14-18,20-21,28H,9-13H2,1-8H3,(H,25,29)(H,26,27)/t15?,16-,17+,18+,20-,21+,24+/m1/s1
InChIKeyLWROPTZCTLZFDI-UVQSHHPDSA-N
XLogP3.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of 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?
The InChIKey is LWROPTZCTLZFDI-UVQSHHPDSA-N. The full InChI is InChI=1S/C24H44N2O3/c1-14(2)25-22(29)15(3)17-9-11-24(8)12-10-18(16(4)20(24)21(17)28)26-19(27)13-23(5,6)7/h14-18,20-21,28H,9-13H2,1-8H3,(H,25,29)(H,26,27)/t15?,16-,17+,18+,20-,21+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 408.63 g/mol, XLogP of 3.89, 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)-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 is sourced from PubChem (CID 134787211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).