2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid

C37H38ClN5O10S — CID 10462942

IUPAC2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid
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(C(=O)O)ccc2o1
InChIInChI=1S/C37H38ClN5O10S/c1-19(2)29(31(44)35-39-26-18-23(37(49)50)11-16-28(26)53-35)40-34(47)27-6-5-17-43(27)36(48)30(20(3)4)41-32(45)21-7-9-22(10-8-21)33(46)42-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H,40,47)(H,41,45)(H,42,46)(H,49,50)/t27-,29-,30-/m0/s1
InChIKeyVEWLRHAERZKBNU-BKHJTQGXSA-N
MW780.26 g/mol
LogP4.07
Rot. Bonds13

About 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid

2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 10462942) has the molecular formula C37H38ClN5O10S and a molecular weight of 780.26 g/mol. Its IUPAC name is 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid
PubChem CID10462942
Molecular FormulaC37H38ClN5O10S
Molecular Weight780.26 g/mol
Exact Mass779.20
IUPAC Name2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid
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(C(=O)O)ccc2o1
InChIInChI=1S/C37H38ClN5O10S/c1-19(2)29(31(44)35-39-26-18-23(37(49)50)11-16-28(26)53-35)40-34(47)27-6-5-17-43(27)36(48)30(20(3)4)41-32(45)21-7-9-22(10-8-21)33(46)42-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H,40,47)(H,41,45)(H,42,46)(H,49,50)/t27-,29-,30-/m0/s1
InChIKeyVEWLRHAERZKBNU-BKHJTQGXSA-N
XLogP4.07
TPSA222.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500780.26
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid (CID 10462942) is 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid 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(C(=O)O)ccc2o1.
What is the InChIKey of 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is VEWLRHAERZKBNU-BKHJTQGXSA-N. The full InChI is InChI=1S/C37H38ClN5O10S/c1-19(2)29(31(44)35-39-26-18-23(37(49)50)11-16-28(26)53-35)40-34(47)27-6-5-17-43(27)36(48)30(20(3)4)41-32(45)21-7-9-22(10-8-21)33(46)42-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H,40,47)(H,41,45)(H,42,46)(H,49,50)/t27-,29-,30-/m0/s1.
What are the key properties of 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid?
2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 780.26 g/mol, XLogP of 4.07, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 10462942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).