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

C37H40ClN5O9S — CID 19810392

About 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

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 (PubChem CID 19810392) has the molecular formula C37H40ClN5O9S and a molecular weight of 766.27 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 19810392
• Molecular Formula: C37H40ClN5O9S
• Molecular Weight: 766.27 g/mol
• Exact Mass: 765.22
• IUPAC Name: 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
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2cc(CO)ccc2o1
• InChI: InChI=1S/C37H40ClN5O9S/c1-20(2)30(32(45)36-39-27-18-22(19-44)7-16-29(27)52-36)40-35(48)28-6-5-17-43(28)37(49)31(21(3)4)41-33(46)23-8-10-24(11-9-23)34(47)42-53(50,51)26-14-12-25(38)13-15-26/h7-16,18,20-21,28,30-31,44H,5-6,17,19H2,1-4H3,(H,40,48)(H,41,46)(H,42,47)
• InChIKey: OHNJKHKESWEGBS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 205.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	766.27
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2cc(CO)ccc2o1.

What is the InChIKey of 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?

The InChIKey is OHNJKHKESWEGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN5O9S/c1-20(2)30(32(45)36-39-27-18-22(19-44)7-16-29(27)52-36)40-35(48)28-6-5-17-43(28)37(49)31(21(3)4)41-33(46)23-8-10-24(11-9-23)34(47)42-53(50,51)26-14-12-25(38)13-15-26/h7-16,18,20-21,28,30-31,44H,5-6,17,19H2,1-4H3,(H,40,48)(H,41,46)(H,42,47).

What are the key properties of 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?

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 has a molecular weight of 766.27 g/mol, XLogP of 3.86, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 19810392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).