1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide

C36H38ClN5O7S2 — CID 70045937

IUPAC1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C36H38ClN5O7S2/c1-20(2)29(31(43)35-38-26-8-5-6-10-28(26)50-35)39-34(46)27-9-7-19-42(27)36(47)30(21(3)4)40-32(44)22-11-13-23(14-12-22)33(45)41-51(48,49)25-17-15-24(37)16-18-25/h5-6,8,10-18,20-21,27,29-30H,7,9,19H2,1-4H3,(H,39,46)(H,40,44)(H,41,45)/t27-,29?,30-/m0/s1
InChIKeyUEYGPRKXYZNBRF-XFXQNMHFSA-N
MW752.32 g/mol
LogP4.84
Rot. Bonds12

About 1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide

1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide (PubChem CID 70045937) has the molecular formula C36H38ClN5O7S2 and a molecular weight of 752.32 g/mol. Its IUPAC name is 1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide
PubChem CID70045937
Molecular FormulaC36H38ClN5O7S2
Molecular Weight752.32 g/mol
Exact Mass751.19
IUPAC Name1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C36H38ClN5O7S2/c1-20(2)29(31(43)35-38-26-8-5-6-10-28(26)50-35)39-34(46)27-9-7-19-42(27)36(47)30(21(3)4)40-32(44)22-11-13-23(14-12-22)33(45)41-51(48,49)25-17-15-24(37)16-18-25/h5-6,8,10-18,20-21,27,29-30H,7,9,19H2,1-4H3,(H,39,46)(H,40,44)(H,41,45)/t27-,29?,30-/m0/s1
InChIKeyUEYGPRKXYZNBRF-XFXQNMHFSA-N
XLogP4.84
TPSA171.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.32
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide with MolForge

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Related Compounds

2-[2-[[1-[2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid
CID 85150156
4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[1-(5-methoxy-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
CID 70044142
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 70044265
4-N-(4-chlorophenyl)sulfonyl-1-N-[1-[2-[[1-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
CID 19810392
4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-1-(5-methoxy-1,3-benzoxazol-2-yl)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
CID 11765694
methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate
CID 10440405
(2S)-1-[(2S)-3-methyl-2-[(4-methylsulfonylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 11800775
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 67259129
[1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid
CID 150851905
1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane
CID 144985736

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide (CID 70045937) is 1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2ccccc2s1.
What is the InChIKey of 1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide?
The InChIKey is UEYGPRKXYZNBRF-XFXQNMHFSA-N. The full InChI is InChI=1S/C36H38ClN5O7S2/c1-20(2)29(31(43)35-38-26-8-5-6-10-28(26)50-35)39-34(46)27-9-7-19-42(27)36(47)30(21(3)4)40-32(44)22-11-13-23(14-12-22)33(45)41-51(48,49)25-17-15-24(37)16-18-25/h5-6,8,10-18,20-21,27,29-30H,7,9,19H2,1-4H3,(H,39,46)(H,40,44)(H,41,45)/t27-,29?,30-/m0/s1.
What are the key properties of 1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide?
1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide has a molecular weight of 752.32 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 70045937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).