(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide

C25H36N2O4 — CID 59990893

IUPAC(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
SMILESCCCCN(C)C(=O)[C@@H]1CCN2C(=O)C(C(=O)C3[C@H]4CCCC[C@@H]4C=C[C@@H]3C)=C[C@]12O
InChIInChI=1S/C25H36N2O4/c1-4-5-13-26(3)24(30)20-12-14-27-23(29)19(15-25(20,27)31)22(28)21-16(2)10-11-17-8-6-7-9-18(17)21/h10-11,15-18,20-21,31H,4-9,12-14H2,1-3H3/t16-,17+,18-,20-,21?,25-/m0/s1
InChIKeyJFXZJUNSLIYSOW-ZVLMPQBMSA-N
MW428.57 g/mol
LogP2.92
Rot. Bonds6

About (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide

(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide (PubChem CID 59990893) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide.

Molecular Properties

Compound Name(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
PubChem CID59990893
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
SMILESCCCCN(C)C(=O)[C@@H]1CCN2C(=O)C(C(=O)C3[C@H]4CCCC[C@@H]4C=C[C@@H]3C)=C[C@]12O
InChIInChI=1S/C25H36N2O4/c1-4-5-13-26(3)24(30)20-12-14-27-23(29)19(15-25(20,27)31)22(28)21-16(2)10-11-17-8-6-7-9-18(17)21/h10-11,15-18,20-21,31H,4-9,12-14H2,1-3H3/t16-,17+,18-,20-,21?,25-/m0/s1
InChIKeyJFXZJUNSLIYSOW-ZVLMPQBMSA-N
XLogP2.92
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The IUPAC name of (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide (CID 59990893) is (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide.
What is the SMILES notation for (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The canonical SMILES for (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide is CCCCN(C)C(=O)[C@@H]1CCN2C(=O)C(C(=O)C3[C@H]4CCCC[C@@H]4C=C[C@@H]3C)=C[C@]12O.
What is the InChIKey of (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
The InChIKey is JFXZJUNSLIYSOW-ZVLMPQBMSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-4-5-13-26(3)24(30)20-12-14-27-23(29)19(15-25(20,27)31)22(28)21-16(2)10-11-17-8-6-7-9-18(17)21/h10-11,15-18,20-21,31H,4-9,12-14H2,1-3H3/t16-,17+,18-,20-,21?,25-/m0/s1.
What are the key properties of (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide?
(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide has a molecular weight of 428.57 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-N-butyl-8-hydroxy-N-methyl-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 59990893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).