(4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

C38H58FN5O6S — CID 166059649

IUPAC(4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)CC(C(CC[C@@H]2CN(C(=O)O)C(C)(C)C2C(C)(C)C)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)CC(C)(C)O1
InChIInChI=1S/C38H58FN5O6S/c1-34(2,3)27-19-17-25(31(39)41-27)32(45)43-51(48,49)29-15-13-14-28(42-29)40-26(24-20-36(7,8)50-37(9,10)21-24)18-16-23-22-44(33(46)47)38(11,12)30(23)35(4,5)6/h13-15,17,19,23-24,26,30H,16,18,20-22H2,1-12H3,(H,40,42)(H,43,45)(H,46,47)/t23-,26?,30?/m1/s1
InChIKeyKEQFXUUCZAVIAA-HTLWMSKYSA-N
MW731.98 g/mol
LogP7.63
Rot. Bonds9

About (4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

(4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 166059649) has the molecular formula C38H58FN5O6S and a molecular weight of 731.98 g/mol. Its IUPAC name is (4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID166059649
Molecular FormulaC38H58FN5O6S
Molecular Weight731.98 g/mol
Exact Mass731.41
IUPAC Name(4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)CC(C(CC[C@@H]2CN(C(=O)O)C(C)(C)C2C(C)(C)C)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)CC(C)(C)O1
InChIInChI=1S/C38H58FN5O6S/c1-34(2,3)27-19-17-25(31(39)41-27)32(45)43-51(48,49)29-15-13-14-28(42-29)40-26(24-20-36(7,8)50-37(9,10)21-24)18-16-23-22-44(33(46)47)38(11,12)30(23)35(4,5)6/h13-15,17,19,23-24,26,30H,16,18,20-22H2,1-12H3,(H,40,42)(H,43,45)(H,46,47)/t23-,26?,30?/m1/s1
InChIKeyKEQFXUUCZAVIAA-HTLWMSKYSA-N
XLogP7.63
TPSA150.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.98
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]-6-(1-fluoro-2-hydroxyethyl)pyridine-3-carboxamide
CID 151063088
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]-6-(2-fluoro-1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
CID 153625409
Dimethyl 2-[6-(6-azaspiro[2.5]octan-6-yl)-5-[[6-(tert-butylsulfamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]-2-fluoropropanedioate
CID 153625486
Preparation of (14S)-8-[3-(4,4-dimethylpentyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139399763
Preparation of (14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione (hydrochloric acid salt)
CID 139399923
Preparation of (14S)-12,12-dimethyl-8-{3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl}-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400094
(14S)-8-[(3S)-3-(4,4-dimethylpentyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 139400176
Preparation of (14S)-12,12-dimethyl-8-{1-oxo-2-azaspiro[4.5]decan-2-yl}-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400249
N-[(6-amino-2-pyridinyl)sulfonyl]-6-(4-fluorophenyl)-5-methyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121250540
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxamide
CID 121250565
N-(6-aminopyridin-2-yl)sulfonyl-6-tert-butyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121250791
N-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-fluoro-4-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121250886

Frequently Asked Questions

What is the IUPAC name of (4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The IUPAC name of (4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 166059649) is (4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CC1(C)CC(C(CC[C@@H]2CN(C(=O)O)C(C)(C)C2C(C)(C)C)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)CC(C)(C)O1.
What is the InChIKey of (4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is KEQFXUUCZAVIAA-HTLWMSKYSA-N. The full InChI is InChI=1S/C38H58FN5O6S/c1-34(2,3)27-19-17-25(31(39)41-27)32(45)43-51(48,49)29-15-13-14-28(42-29)40-26(24-20-36(7,8)50-37(9,10)21-24)18-16-23-22-44(33(46)47)38(11,12)30(23)35(4,5)6/h13-15,17,19,23-24,26,30H,16,18,20-22H2,1-12H3,(H,40,42)(H,43,45)(H,46,47)/t23-,26?,30?/m1/s1.
What are the key properties of (4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
(4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 731.98 g/mol, XLogP of 7.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-tert-butyl-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166059649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).