(2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C38H35F3N4O6S — CID 59062534

IUPAC(2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)c(-c3nc4ccccc4s3)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C38H35F3N4O6S/c39-38(40,41)51-32-19-16-27(20-29(32)35-44-30-8-4-5-9-33(30)52-35)43-37(50)45(28-17-14-25(15-18-28)24-6-2-1-3-7-24)22-23-10-12-26(13-11-23)34(47)42-21-31(46)36(48)49/h4-5,8-20,24,31,46H,1-3,6-7,21-22H2,(H,42,47)(H,43,50)(H,48,49)/t31-/m1/s1
InChIKeyODCKMPFDSQJUSO-WJOKGBTCSA-N
MW732.78 g/mol
LogP8.32
Rot. Bonds11

About (2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59062534) has the molecular formula C38H35F3N4O6S and a molecular weight of 732.78 g/mol. Its IUPAC name is (2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID59062534
Molecular FormulaC38H35F3N4O6S
Molecular Weight732.78 g/mol
Exact Mass732.22
IUPAC Name(2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)c(-c3nc4ccccc4s3)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C38H35F3N4O6S/c39-38(40,41)51-32-19-16-27(20-29(32)35-44-30-8-4-5-9-33(30)52-35)43-37(50)45(28-17-14-25(15-18-28)24-6-2-1-3-7-24)22-23-10-12-26(13-11-23)34(47)42-21-31(46)36(48)49/h4-5,8-20,24,31,46H,1-3,6-7,21-22H2,(H,42,47)(H,43,50)(H,48,49)/t31-/m1/s1
InChIKeyODCKMPFDSQJUSO-WJOKGBTCSA-N
XLogP8.32
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.78
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59062534) is (2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)c(-c3nc4ccccc4s3)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is ODCKMPFDSQJUSO-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H35F3N4O6S/c39-38(40,41)51-32-19-16-27(20-29(32)35-44-30-8-4-5-9-33(30)52-35)43-37(50)45(28-17-14-25(15-18-28)24-6-2-1-3-7-24)22-23-10-12-26(13-11-23)34(47)42-21-31(46)36(48)49/h4-5,8-20,24,31,46H,1-3,6-7,21-22H2,(H,42,47)(H,43,50)(H,48,49)/t31-/m1/s1.
What are the key properties of (2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 732.78 g/mol, XLogP of 8.32, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59062534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).