N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide

C27H31N3O5S2 — CID 54620433

IUPACN-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1
InChIInChI=1S/C27H31N3O5S2/c1-19-16-30(20(2)18-31)27(32)23-14-22(12-11-21-8-5-4-6-9-21)15-28-26(23)35-24(19)17-29(3)37(33,34)25-10-7-13-36-25/h4-15,19-20,24,31H,16-18H2,1-3H3/b12-11+/t19-,20-,24-/m1/s1
InChIKeyLPVFRXUSXHVJOL-KFESEGSMSA-N
MW541.70 g/mol
LogP3.85
Rot. Bonds8

About N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide

N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide (PubChem CID 54620433) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide
PubChem CID54620433
Molecular FormulaC27H31N3O5S2
Molecular Weight541.70 g/mol
Exact Mass541.17
IUPAC NameN-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1
InChIInChI=1S/C27H31N3O5S2/c1-19-16-30(20(2)18-31)27(32)23-14-22(12-11-21-8-5-4-6-9-21)15-28-26(23)35-24(19)17-29(3)37(33,34)25-10-7-13-36-25/h4-15,19-20,24,31H,16-18H2,1-3H3/b12-11+/t19-,20-,24-/m1/s1
InChIKeyLPVFRXUSXHVJOL-KFESEGSMSA-N
XLogP3.85
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide
CID 54621809
N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 139031911
N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide
CID 54627184
N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide
CID 54627179
N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide
CID 54620662
2-(dimethylamino)-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54623573
N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54628766
N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 46904241
N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 54625554
(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54618712
(2S,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54629673
1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea
CID 54620534

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide (CID 54620433) is N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is LPVFRXUSXHVJOL-KFESEGSMSA-N. The full InChI is InChI=1S/C27H31N3O5S2/c1-19-16-30(20(2)18-31)27(32)23-14-22(12-11-21-8-5-4-6-9-21)15-28-26(23)35-24(19)17-29(3)37(33,34)25-10-7-13-36-25/h4-15,19-20,24,31H,16-18H2,1-3H3/b12-11+/t19-,20-,24-/m1/s1.
What are the key properties of N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide?
N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 541.70 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 54620433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).