propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H34N2O7S2 — CID 98364042

IUPACpropan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C26H34N2O7S2/c1-15(2)23(28-37(32,33)18-9-7-6-8-10-18)26(31)34-14-21(29)27-24-22(25(30)35-16(3)4)19-12-11-17(5)13-20(19)36-24/h6-10,15-17,23,28H,11-14H2,1-5H3,(H,27,29)/t17-,23+/m1/s1
InChIKeyCESFXJQSSSGALH-HXOBKFHXSA-N
MW550.70 g/mol
LogP3.92
Rot. Bonds10

About propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98364042) has the molecular formula C26H34N2O7S2 and a molecular weight of 550.70 g/mol. Its IUPAC name is propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID98364042
Molecular FormulaC26H34N2O7S2
Molecular Weight550.70 g/mol
Exact Mass550.18
IUPAC Namepropan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C26H34N2O7S2/c1-15(2)23(28-37(32,33)18-9-7-6-8-10-18)26(31)34-14-21(29)27-24-22(25(30)35-16(3)4)19-12-11-17(5)13-20(19)36-24/h6-10,15-17,23,28H,11-14H2,1-5H3,(H,27,29)/t17-,23+/m1/s1
InChIKeyCESFXJQSSSGALH-HXOBKFHXSA-N
XLogP3.92
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[(2R)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2497120
propan-2-yl 6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3439989
propan-2-yl (6R)-6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021521
propan-2-yl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4310550
propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5145597
[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554288
propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40543383
[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985602
propan-2-yl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862694
propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46480829
propan-2-yl 2-[[2-[4-(acetamidomethyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46818963
propan-2-yl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3280833

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98364042) is propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CC[C@@H](C)C2.
What is the InChIKey of propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CESFXJQSSSGALH-HXOBKFHXSA-N. The full InChI is InChI=1S/C26H34N2O7S2/c1-15(2)23(28-37(32,33)18-9-7-6-8-10-18)26(31)34-14-21(29)27-24-22(25(30)35-16(3)4)19-12-11-17(5)13-20(19)36-24/h6-10,15-17,23,28H,11-14H2,1-5H3,(H,27,29)/t17-,23+/m1/s1.
What are the key properties of propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98364042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).