N-[[(2R,3R)-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,4-dimethylbenzenesulfonamide

C28H37N3O5S — CID 46903691

IUPACN-[[(2R,3R)-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,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#CCC(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C28H37N3O5S/c1-19(2)8-7-9-23-14-25-27(29-15-23)36-26(21(4)16-31(28(25)33)22(5)18-32)17-30(6)37(34,35)24-12-10-20(3)11-13-24/h10-15,19,21-22,26,32H,8,16-18H2,1-6H3/t21-,22-,26+/m1/s1
InChIKeyZMKGIMZFDWFNMR-DRLORSAXSA-N
MW527.69 g/mol
LogP3.33
Rot. Bonds7

About N-[[(2R,3R)-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,4-dimethylbenzenesulfonamide

N-[[(2R,3R)-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,4-dimethylbenzenesulfonamide (PubChem CID 46903691) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is N-[[(2R,3R)-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,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R)-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,4-dimethylbenzenesulfonamide
PubChem CID46903691
Molecular FormulaC28H37N3O5S
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC NameN-[[(2R,3R)-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,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#CCC(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C28H37N3O5S/c1-19(2)8-7-9-23-14-25-27(29-15-23)36-26(21(4)16-31(28(25)33)22(5)18-32)17-30(6)37(34,35)24-12-10-20(3)11-13-24/h10-15,19,21-22,26,32H,8,16-18H2,1-6H3/t21-,22-,26+/m1/s1
InChIKeyZMKGIMZFDWFNMR-DRLORSAXSA-N
XLogP3.33
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-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,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3R)-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,4-dimethylbenzenesulfonamide (CID 46903691) is N-[[(2R,3R)-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,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R)-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,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3R)-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,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#CCC(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1.
What is the InChIKey of N-[[(2R,3R)-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,4-dimethylbenzenesulfonamide?
The InChIKey is ZMKGIMZFDWFNMR-DRLORSAXSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-19(2)8-7-9-23-14-25-27(29-15-23)36-26(21(4)16-31(28(25)33)22(5)18-32)17-30(6)37(34,35)24-12-10-20(3)11-13-24/h10-15,19,21-22,26,32H,8,16-18H2,1-6H3/t21-,22-,26+/m1/s1.
What are the key properties of N-[[(2R,3R)-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,4-dimethylbenzenesulfonamide?
N-[[(2R,3R)-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,4-dimethylbenzenesulfonamide has a molecular weight of 527.69 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R)-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,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 46903691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).