N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide

C25H38N4O5 — CID 54656276

IUPACN-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO2
InChIInChI=1S/C25H38N4O5/c1-5-7-23(30)27-17-8-11-21-19(14-17)25(32)29(4)20-10-9-18(34-22(20)16-33-21)15-24(31)26-12-6-13-28(2)3/h8,11,14,18,20,22H,5-7,9-10,12-13,15-16H2,1-4H3,(H,26,31)(H,27,30)/t18-,20+,22-/m0/s1
InChIKeyWLLMLOSTZXXUJY-DWLFOUALSA-N
MW474.60 g/mol
LogP2.26
Rot. Bonds9

About N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide

N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide (PubChem CID 54656276) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide.

Molecular Properties

Compound NameN-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
PubChem CID54656276
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC NameN-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO2
InChIInChI=1S/C25H38N4O5/c1-5-7-23(30)27-17-8-11-21-19(14-17)25(32)29(4)20-10-9-18(34-22(20)16-33-21)15-24(31)26-12-6-13-28(2)3/h8,11,14,18,20,22H,5-7,9-10,12-13,15-16H2,1-4H3,(H,26,31)(H,27,30)/t18-,20+,22-/m0/s1
InChIKeyWLLMLOSTZXXUJY-DWLFOUALSA-N
XLogP2.26
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(propylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 134830329
N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54657176
2-[(2S,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 54655250
N-[(2R,4aS,12aS)-2-[2-(2-methoxyethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655820
N-[(2S,4aR,12aS)-2-[2-(2-methoxyethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655813
2-[(2R,4aR,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 54654061
N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54654902
N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54656877
N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54657243
N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655792
N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655789
N-[(2S,4aR,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54657414

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide?
The IUPAC name of N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide (CID 54656276) is N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide.
What is the SMILES notation for N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide?
The canonical SMILES for N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide is CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO2.
What is the InChIKey of N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide?
The InChIKey is WLLMLOSTZXXUJY-DWLFOUALSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-5-7-23(30)27-17-8-11-21-19(14-17)25(32)29(4)20-10-9-18(34-22(20)16-33-21)15-24(31)26-12-6-13-28(2)3/h8,11,14,18,20,22H,5-7,9-10,12-13,15-16H2,1-4H3,(H,26,31)(H,27,30)/t18-,20+,22-/m0/s1.
What are the key properties of N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide?
N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide has a molecular weight of 474.60 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aR,12aR)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide is sourced from PubChem (CID 54656276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).