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

C24H35N5O6S2 — CID 146435377

IUPACtert-butyl (3S)-3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cnc1N(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H35N5O6S2/c1-16-11-18(37(32,33)29(19-14-36-15-26-19)22(31)35-24(5,6)7)12-25-20(16)27(8)17-9-10-28(13-17)21(30)34-23(2,3)4/h11-12,14-15,17H,9-10,13H2,1-8H3/t17-/m0/s1
InChIKeyJNILKQWIZCGWOE-KRWDZBQOSA-N
MW553.71 g/mol
LogP4.42
Rot. Bonds5

About 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

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 (PubChem CID 146435377) has the molecular formula C24H35N5O6S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (3S)-3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID146435377
Molecular FormulaC24H35N5O6S2
Molecular Weight553.71 g/mol
Exact Mass553.20
IUPAC Nametert-butyl (3S)-3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cnc1N(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H35N5O6S2/c1-16-11-18(37(32,33)29(19-14-36-15-26-19)22(31)35-24(5,6)7)12-25-20(16)27(8)17-9-10-28(13-17)21(30)34-23(2,3)4/h11-12,14-15,17H,9-10,13H2,1-8H3/t17-/m0/s1
InChIKeyJNILKQWIZCGWOE-KRWDZBQOSA-N
XLogP4.42
TPSA122.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid
CID 174945035
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
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 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl 4-[methyl-[6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-4-(trifluoromethyl)-3-pyridinyl]amino]piperidine-1-carboxylate
CID 151618643
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825
tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate
CID 60539981
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455
tert-butyl (3R)-3-[methyl(quinoxalin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71646691
methyl 2,4-dimethyl-6-[methyl-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 163389430

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cnc1N(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is JNILKQWIZCGWOE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H35N5O6S2/c1-16-11-18(37(32,33)29(19-14-36-15-26-19)22(31)35-24(5,6)7)12-25-20(16)27(8)17-9-10-28(13-17)21(30)34-23(2,3)4/h11-12,14-15,17H,9-10,13H2,1-8H3/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 553.71 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146435377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).