4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-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 10440161

IUPAC4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-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
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(CO)ccc2o1
InChIInChI=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)/t28-,30-,31-/m0/s1
InChIKeyOHNJKHKESWEGBS-ASVWTAOFSA-N
MW766.27 g/mol
LogP3.86
Rot. Bonds13

About 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-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-[(2S)-1-[(2S)-2-[[(2S)-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 10440161) 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-[(2S)-1-[(2S)-2-[[(2S)-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 Name4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-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 CID10440161
Molecular FormulaC37H40ClN5O9S
Molecular Weight766.27 g/mol
Exact Mass765.22
IUPAC Name4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-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
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(CO)ccc2o1
InChIInChI=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)/t28-,30-,31-/m0/s1
InChIKeyOHNJKHKESWEGBS-ASVWTAOFSA-N
XLogP3.86
TPSA205.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.27
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-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 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-(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-[(2S)-1-[(2S)-2-[[(2S)-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 10440161) is 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-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-[(2S)-1-[(2S)-2-[[(2S)-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-[(2S)-1-[(2S)-2-[[(2S)-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@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(CO)ccc2o1.
What is the InChIKey of 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-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-ASVWTAOFSA-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)/t28-,30-,31-/m0/s1.
What are the key properties of 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-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-[(2S)-1-[(2S)-2-[[(2S)-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-[(2S)-1-[(2S)-2-[[(2S)-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 10440161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).