N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide

C27H35N3O5S — CID 54627388

IUPACN-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIInChI=1S/C27H35N3O5S/c1-19(2)9-8-10-22-12-13-26-24(15-22)35-25(17-29(5)27(32)23-11-6-7-14-28-23)20(3)16-30(21(4)18-31)36(26,33)34/h6-7,11-15,19-21,25,31H,9,16-18H2,1-5H3/t20-,21-,25-/m0/s1
InChIKeyQZNRJBBFVHTDHP-WATLYSKOSA-N
MW513.66 g/mol
LogP3.02
Rot. Bonds6

About N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide

N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 54627388) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide
PubChem CID54627388
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC NameN-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIInChI=1S/C27H35N3O5S/c1-19(2)9-8-10-22-12-13-26-24(15-22)35-25(17-29(5)27(32)23-11-6-7-14-28-23)20(3)16-30(21(4)18-31)36(26,33)34/h6-7,11-15,19-21,25,31H,9,16-18H2,1-5H3/t20-,21-,25-/m0/s1
InChIKeyQZNRJBBFVHTDHP-WATLYSKOSA-N
XLogP3.02
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54630587
N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54630586
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 54618148
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 54618309
N-[[(4S,5S)-8-(2-cyclopropylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54621720
2-(dimethylamino)-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54624209
1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea
CID 54626266
1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea
CID 54626268
2-cyclopropyl-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54619438
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54629086
N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-3-ylacetamide
CID 54619942
N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-2-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54626223

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide (CID 54627388) is N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide is CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O.
What is the InChIKey of N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is QZNRJBBFVHTDHP-WATLYSKOSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-19(2)9-8-10-22-12-13-26-24(15-22)35-25(17-29(5)27(32)23-11-6-7-14-28-23)20(3)16-30(21(4)18-31)36(26,33)34/h6-7,11-15,19-21,25,31H,9,16-18H2,1-5H3/t20-,21-,25-/m0/s1.
What are the key properties of N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide?
N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 513.66 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 54627388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).