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

C25H44N2O5 — CID 28963036

IUPACN-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N3CCC[C@@H]3COC)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C25H44N2O5/c1-16(24(30)27-13-6-7-18(27)15-32-5)19-8-11-25(3)12-9-20(17(2)22(25)23(19)29)26-21(28)10-14-31-4/h16-20,22-23,29H,6-15H2,1-5H3,(H,26,28)/t16-,17+,18+,19-,20-,22+,23-,25-/m0/s1
InChIKeyUHFKRQWXMSOFQO-JVPIGSJLSA-N
MW452.64 g/mol
LogP2.60
Rot. Bonds8

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

N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide (PubChem CID 28963036) has the molecular formula C25H44N2O5 and a molecular weight of 452.64 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide
PubChem CID28963036
Molecular FormulaC25H44N2O5
Molecular Weight452.64 g/mol
Exact Mass452.33
IUPAC NameN-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N3CCC[C@@H]3COC)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C25H44N2O5/c1-16(24(30)27-13-6-7-18(27)15-32-5)19-8-11-25(3)12-9-20(17(2)22(25)23(19)29)26-21(28)10-14-31-4/h16-20,22-23,29H,6-15H2,1-5H3,(H,26,28)/t16-,17+,18+,19-,20-,22+,23-,25-/m0/s1
InChIKeyUHFKRQWXMSOFQO-JVPIGSJLSA-N
XLogP2.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide?
The IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide (CID 28963036) is N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide is COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N3CCC[C@@H]3COC)[C@H](O)[C@H]2[C@@H]1C.
What is the InChIKey of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide?
The InChIKey is UHFKRQWXMSOFQO-JVPIGSJLSA-N. The full InChI is InChI=1S/C25H44N2O5/c1-16(24(30)27-13-6-7-18(27)15-32-5)19-8-11-25(3)12-9-20(17(2)22(25)23(19)29)26-21(28)10-14-31-4/h16-20,22-23,29H,6-15H2,1-5H3,(H,26,28)/t16-,17+,18+,19-,20-,22+,23-,25-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide?
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide has a molecular weight of 452.64 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3-methoxypropanamide is sourced from PubChem (CID 28963036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).