4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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

C36H38ClN5O9S — CID 10055869

IUPAC4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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
SMILESCC(C)[C@H](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)c1nc2cc(O)ccc2o1
InChIInChI=1S/C36H38ClN5O9S/c1-19(2)29(31(44)35-38-26-18-24(43)13-16-28(26)51-35)39-34(47)27-6-5-17-42(27)36(48)30(20(3)4)40-32(45)21-7-9-22(10-8-21)33(46)41-52(49,50)25-14-11-23(37)12-15-25/h7-16,18-20,27,29-30,43H,5-6,17H2,1-4H3,(H,39,47)(H,40,45)(H,41,46)/t27-,29-,30-/m0/s1
InChIKeyQBZMBJJHIQWUJH-BKHJTQGXSA-N
MW752.25 g/mol
LogP4.07
Rot. Bonds12

About 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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 10055869) has the molecular formula C36H38ClN5O9S and a molecular weight of 752.25 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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 Name4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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 CID10055869
Molecular FormulaC36H38ClN5O9S
Molecular Weight752.25 g/mol
Exact Mass751.21
IUPAC Name4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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
SMILESCC(C)[C@H](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)c1nc2cc(O)ccc2o1
InChIInChI=1S/C36H38ClN5O9S/c1-19(2)29(31(44)35-38-26-18-24(43)13-16-28(26)51-35)39-34(47)27-6-5-17-42(27)36(48)30(20(3)4)40-32(45)21-7-9-22(10-8-21)33(46)41-52(49,50)25-14-11-23(37)12-15-25/h7-16,18-20,27,29-30,43H,5-6,17H2,1-4H3,(H,39,47)(H,40,45)(H,41,46)/t27-,29-,30-/m0/s1
InChIKeyQBZMBJJHIQWUJH-BKHJTQGXSA-N
XLogP4.07
TPSA205.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.25
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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 10055869) is 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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@H](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)c1nc2cc(O)ccc2o1.
What is the InChIKey of 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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 QBZMBJJHIQWUJH-BKHJTQGXSA-N. The full InChI is InChI=1S/C36H38ClN5O9S/c1-19(2)29(31(44)35-38-26-18-24(43)13-16-28(26)51-35)39-34(47)27-6-5-17-42(27)36(48)30(20(3)4)40-32(45)21-7-9-22(10-8-21)33(46)41-52(49,50)25-14-11-23(37)12-15-25/h7-16,18-20,27,29-30,43H,5-6,17H2,1-4H3,(H,39,47)(H,40,45)(H,41,46)/t27-,29-,30-/m0/s1.
What are the key properties of 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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-[(2S)-1-[(2S)-2-[[(2S)-1-(5-hydroxy-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 752.25 g/mol, XLogP of 4.07, 12 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-(5-hydroxy-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 10055869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).