2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide

C29H38N4O6S — CID 54654427

IUPAC2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
SMILESCCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@@H]1CO2
InChIInChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23-,25+,27-/m1/s1
InChIKeyIJWLFSVDDGQQHF-MRWFPNEWSA-N
MW570.71 g/mol
LogP2.61
Rot. Bonds8

About 2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide

2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide (PubChem CID 54654427) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is 2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
PubChem CID54654427
Molecular FormulaC29H38N4O6S
Molecular Weight570.71 g/mol
Exact Mass570.25
IUPAC Name2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
SMILESCCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@@H]1CO2
InChIInChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23-,25+,27-/m1/s1
InChIKeyIJWLFSVDDGQQHF-MRWFPNEWSA-N
XLogP2.61
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

2-[(2S,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
CID 54654420
N-[(2S,4aR,12aR)-2-[2-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
CID 54654327
2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54655539
2-[(2R,4aR,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54655542
2-[(2S,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-benzylacetamide
CID 54657353
2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54655003
N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]ethanesulfonamide
CID 54657016
2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide
CID 54654506
N-[(2S,4aS,12aR)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]ethanesulfonamide
CID 54654000
N-[(2R,4aS,12aS)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54657085
N-[(2S,4aR,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655418
N-[(2R,4aR,12aR)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655421

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide (CID 54654427) is 2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide is CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)O[C@@H]1CO2.
What is the InChIKey of 2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide?
The InChIKey is IJWLFSVDDGQQHF-MRWFPNEWSA-N. The full InChI is InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23-,25+,27-/m1/s1.
What are the key properties of 2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide?
2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide has a molecular weight of 570.71 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 54654427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).