(2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C36H39ClN6O8S — CID 10372900

IUPAC(2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C36H39ClN6O8S/c1-20(2)29(31(44)34-39-26-8-5-6-10-28(26)51-34)40-33(46)27-9-7-19-43(27)35(47)30(21(3)4)41-32(45)22-11-15-24(16-12-22)38-36(48)42-52(49,50)25-17-13-23(37)14-18-25/h5-6,8,10-18,20-21,27,29-30H,7,9,19H2,1-4H3,(H,40,46)(H,41,45)(H2,38,42,48)/t27-,29-,30-/m0/s1
InChIKeyJQLWOLKKQDGAPQ-BKHJTQGXSA-N
MW751.26 g/mol
LogP4.76
Rot. Bonds12

About (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 10372900) has the molecular formula C36H39ClN6O8S and a molecular weight of 751.26 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID10372900
Molecular FormulaC36H39ClN6O8S
Molecular Weight751.26 g/mol
Exact Mass750.22
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C36H39ClN6O8S/c1-20(2)29(31(44)34-39-26-8-5-6-10-28(26)51-34)40-33(46)27-9-7-19-43(27)35(47)30(21(3)4)41-32(45)22-11-15-24(16-12-22)38-36(48)42-52(49,50)25-17-13-23(37)14-18-25/h5-6,8,10-18,20-21,27,29-30H,7,9,19H2,1-4H3,(H,40,46)(H,41,45)(H2,38,42,48)/t27-,29-,30-/m0/s1
InChIKeyJQLWOLKKQDGAPQ-BKHJTQGXSA-N
XLogP4.76
TPSA196.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.26
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 10372900) is (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JQLWOLKKQDGAPQ-BKHJTQGXSA-N. The full InChI is InChI=1S/C36H39ClN6O8S/c1-20(2)29(31(44)34-39-26-8-5-6-10-28(26)51-34)40-33(46)27-9-7-19-43(27)35(47)30(21(3)4)41-32(45)22-11-15-24(16-12-22)38-36(48)42-52(49,50)25-17-13-23(37)14-18-25/h5-6,8,10-18,20-21,27,29-30H,7,9,19H2,1-4H3,(H,40,46)(H,41,45)(H2,38,42,48)/t27-,29-,30-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 751.26 g/mol, XLogP of 4.76, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10372900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).