methyl 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-carboxylate

C38H40ClN5O10S — CID 10101834

IUPACmethyl 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-carboxylate
SMILESCOC(=O)c1ccc2oc(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
InChIInChI=1S/C38H40ClN5O10S/c1-20(2)30(32(45)36-40-27-19-24(38(50)53-5)12-17-29(27)54-36)41-35(48)28-7-6-18-44(28)37(49)31(21(3)4)42-33(46)22-8-10-23(11-9-22)34(47)43-55(51,52)26-15-13-25(39)14-16-26/h8-17,19-21,28,30-31H,6-7,18H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t28-,30-,31-/m0/s1
InChIKeyDKVUUWISXNKBOB-ASVWTAOFSA-N
MW794.28 g/mol
LogP4.16
Rot. Bonds13

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 10101834) has the molecular formula C38H40ClN5O10S and a molecular weight of 794.28 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Namemethyl 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-carboxylate
PubChem CID10101834
Molecular FormulaC38H40ClN5O10S
Molecular Weight794.28 g/mol
Exact Mass793.22
IUPAC Namemethyl 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-carboxylate
SMILESCOC(=O)c1ccc2oc(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
InChIInChI=1S/C38H40ClN5O10S/c1-20(2)30(32(45)36-40-27-19-24(38(50)53-5)12-17-29(27)54-36)41-35(48)28-7-6-18-44(28)37(49)31(21(3)4)42-33(46)22-8-10-23(11-9-22)34(47)43-55(51,52)26-15-13-25(39)14-16-26/h8-17,19-21,28,30-31H,6-7,18H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t28-,30-,31-/m0/s1
InChIKeyDKVUUWISXNKBOB-ASVWTAOFSA-N
XLogP4.16
TPSA211.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.28
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 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-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?
The IUPAC name of methyl 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-carboxylate (CID 10101834) is methyl 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-carboxylate.
What is the SMILES notation for methyl 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-carboxylate?
The canonical SMILES for methyl 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-carboxylate is COC(=O)c1ccc2oc(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 methyl 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-carboxylate?
The InChIKey is DKVUUWISXNKBOB-ASVWTAOFSA-N. The full InChI is InChI=1S/C38H40ClN5O10S/c1-20(2)30(32(45)36-40-27-19-24(38(50)53-5)12-17-29(27)54-36)41-35(48)28-7-6-18-44(28)37(49)31(21(3)4)42-33(46)22-8-10-23(11-9-22)34(47)43-55(51,52)26-15-13-25(39)14-16-26/h8-17,19-21,28,30-31H,6-7,18H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t28-,30-,31-/m0/s1.
What are the key properties of methyl 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-carboxylate?
methyl 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-carboxylate has a molecular weight of 794.28 g/mol, XLogP of 4.16, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-carboxylate is sourced from PubChem (CID 10101834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).