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

C37H42ClN5O9S — CID 11765694

About 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

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 (PubChem CID 11765694) has the molecular formula C37H42ClN5O9S and a molecular weight of 768.29 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 11765694
• Molecular Formula: C37H42ClN5O9S
• Molecular Weight: 768.29 g/mol
• Exact Mass: 767.24
• IUPAC Name: 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
• SMILES: COc1ccc2oc(C(O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(C(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)nc2c1
• InChI: InChI=1S/C37H42ClN5O9S/c1-20(2)30(32(44)36-39-27-19-25(51-5)14-17-29(27)52-36)40-35(47)28-7-6-18-43(28)37(48)31(21(3)4)41-33(45)22-8-10-23(11-9-22)34(46)42-53(49,50)26-15-12-24(38)13-16-26/h8-17,19-21,28,30-32,44H,6-7,18H2,1-5H3,(H,40,47)(H,41,45)(H,42,46)/t28-,30-,31-,32?/m0/s1
• InChIKey: MINXBFNVZVIXMW-VXQZLCMQSA-N
• XLogP: 4.23
• TPSA: 197.24 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	768.29
LogP ≤ 5	4.23
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-[(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc2oc(C(O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(C(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)nc2c1.

What is the InChIKey of 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?

The InChIKey is MINXBFNVZVIXMW-VXQZLCMQSA-N. The full InChI is InChI=1S/C37H42ClN5O9S/c1-20(2)30(32(44)36-39-27-19-25(51-5)14-17-29(27)52-36)40-35(47)28-7-6-18-43(28)37(48)31(21(3)4)41-33(45)22-8-10-23(11-9-22)34(46)42-53(49,50)26-15-12-24(38)13-16-26/h8-17,19-21,28,30-32,44H,6-7,18H2,1-5H3,(H,40,47)(H,41,45)(H,42,46)/t28-,30-,31-,32?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 768.29 g/mol, XLogP of 4.23, 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-[(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 is sourced from PubChem (CID 11765694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).