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

C20H36N2O3 — CID 134787159

IUPAC2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide
SMILESCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H](C(C)C(=O)NC(C)C)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C20H36N2O3/c1-11(2)21-19(25)12(3)15-7-9-20(6)10-8-16(22-14(5)23)13(4)17(20)18(15)24/h11-13,15-18,24H,7-10H2,1-6H3,(H,21,25)(H,22,23)/t12?,13-,15+,16+,17-,18+,20+/m1/s1
InChIKeyZFKXNBKKSJPZIT-IFOPASGOSA-N
MW352.52 g/mol
LogP2.48
Rot. Bonds4

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

2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide (PubChem CID 134787159) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide
PubChem CID134787159
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC Name2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide
SMILESCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H](C(C)C(=O)NC(C)C)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C20H36N2O3/c1-11(2)21-19(25)12(3)15-7-9-20(6)10-8-16(22-14(5)23)13(4)17(20)18(15)24/h11-13,15-18,24H,7-10H2,1-6H3,(H,21,25)(H,22,23)/t12?,13-,15+,16+,17-,18+,20+/m1/s1
InChIKeyZFKXNBKKSJPZIT-IFOPASGOSA-N
XLogP2.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide (CID 134787159) is 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide is CC(=O)N[C@H]1CC[C@]2(C)CC[C@@H](C(C)C(=O)NC(C)C)[C@H](O)[C@H]2[C@@H]1C.
What is the InChIKey of 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide?
The InChIKey is ZFKXNBKKSJPZIT-IFOPASGOSA-N. The full InChI is InChI=1S/C20H36N2O3/c1-11(2)21-19(25)12(3)15-7-9-20(6)10-8-16(22-14(5)23)13(4)17(20)18(15)24/h11-13,15-18,24H,7-10H2,1-6H3,(H,21,25)(H,22,23)/t12?,13-,15+,16+,17-,18+,20+/m1/s1.
What are the key properties of 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide?
2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide has a molecular weight of 352.52 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 134787159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).