(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid

C19H24N4O6S2 — CID 174945035

IUPAC(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1ccc(N[C@H]2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C19H24N4O6S2/c1-19(2,3)29-18(26)23(16-11-30-12-20-16)31(27,28)15-6-4-13(5-7-15)21-14-8-9-22(10-14)17(24)25/h4-7,11-12,14,21H,8-10H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyDCKNNQYMVOYDEU-AWEZNQCLSA-N
MW468.56 g/mol
LogP3.44
Rot. Bonds5

About (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid

(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid (PubChem CID 174945035) has the molecular formula C19H24N4O6S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid
PubChem CID174945035
Molecular FormulaC19H24N4O6S2
Molecular Weight468.56 g/mol
Exact Mass468.11
IUPAC Name(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1ccc(N[C@H]2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C19H24N4O6S2/c1-19(2,3)29-18(26)23(16-11-30-12-20-16)31(27,28)15-6-4-13(5-7-15)21-14-8-9-22(10-14)17(24)25/h4-7,11-12,14,21H,8-10H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyDCKNNQYMVOYDEU-AWEZNQCLSA-N
XLogP3.44
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3S)-3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 146435377
tert-butyl 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 175553378
tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 151504519
tert-butyl (3S)-3-[[2-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 150510948
(3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid
CID 66738310
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
(3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid
CID 170189829
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl (3S)-3-[[2-methyl-6-(1,3-thiazol-4-ylsulfamoyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 146435218
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 146878100

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid (CID 174945035) is (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1ccc(N[C@H]2CCN(C(=O)O)C2)cc1.
What is the InChIKey of (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid?
The InChIKey is DCKNNQYMVOYDEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4O6S2/c1-19(2,3)29-18(26)23(16-11-30-12-20-16)31(27,28)15-6-4-13(5-7-15)21-14-8-9-22(10-14)17(24)25/h4-7,11-12,14,21H,8-10H2,1-3H3,(H,24,25)/t14-/m0/s1.
What are the key properties of (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid?
(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid has a molecular weight of 468.56 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174945035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).