3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide

C32H40N4O7S — CID 54629945

IUPAC3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
SMILESCOc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1
InChIInChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-14-13-24(23-9-7-10-25(15-23)31(38)34(3)4)16-28(30)43-29(21)19-35(5)32(39)33-26-11-8-12-27(17-26)42-6/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22-,29+/m0/s1
InChIKeyWWGPJEOLCMZYEN-IHMCZWCLSA-N
MW624.76 g/mol
LogP4.00
Rot. Bonds8

About 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide

3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide (PubChem CID 54629945) has the molecular formula C32H40N4O7S and a molecular weight of 624.76 g/mol. Its IUPAC name is 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
PubChem CID54629945
Molecular FormulaC32H40N4O7S
Molecular Weight624.76 g/mol
Exact Mass624.26
IUPAC Name3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
SMILESCOc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1
InChIInChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-14-13-24(23-9-7-10-25(15-23)31(38)34(3)4)16-28(30)43-29(21)19-35(5)32(39)33-26-11-8-12-27(17-26)42-6/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22-,29+/m0/s1
InChIKeyWWGPJEOLCMZYEN-IHMCZWCLSA-N
XLogP4.00
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.76
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
CID 54618514
(2R)-2-[(4R,5S)-5-[(dimethylamino)methyl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54625040
N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54626863
3-(4-fluorophenyl)-1-[[(4R,5S)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
CID 54628759
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54629339
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54629338
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54625215
(2R)-2-[(4R,5R)-8-(3-methoxyphenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54619196
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54626294
1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(3-fluorophenyl)-1-methylurea
CID 46903709
(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622732
3-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54626924

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide (CID 54629945) is 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide is COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1.
What is the InChIKey of 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide?
The InChIKey is WWGPJEOLCMZYEN-IHMCZWCLSA-N. The full InChI is InChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-14-13-24(23-9-7-10-25(15-23)31(38)34(3)4)16-28(30)43-29(21)19-35(5)32(39)33-26-11-8-12-27(17-26)42-6/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22-,29+/m0/s1.
What are the key properties of 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide?
3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide has a molecular weight of 624.76 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(3-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54629945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).