(2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C31H30Cl2N4O5S — CID 59062686

About (2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59062686) has the molecular formula C31H30Cl2N4O5S and a molecular weight of 641.58 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 59062686
• Molecular Formula: C31H30Cl2N4O5S
• Molecular Weight: 641.58 g/mol
• Exact Mass: 640.13
• IUPAC Name: (2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2nc3cc(Cl)c(Cl)cc3s2)c2ccc(C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C31H30Cl2N4O5S/c32-23-14-25-27(15-24(23)33)43-30(35-25)36-31(42)37(22-12-10-20(11-13-22)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)28(39)34-16-26(38)29(40)41/h6-15,19,26,38H,1-5,16-17H2,(H,34,39)(H,40,41)(H,35,36,42)/t26-/m1/s1
• InChIKey: IMHWDHOYCKVTRM-AREMUKBSSA-N
• XLogP: 7.06
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.58
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59062686) is (2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The canonical SMILES for (2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2nc3cc(Cl)c(Cl)cc3s2)c2ccc(C3CCCCC3)cc2)cc1.

What is the InChIKey of (2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The InChIKey is IMHWDHOYCKVTRM-AREMUKBSSA-N. The full InChI is InChI=1S/C31H30Cl2N4O5S/c32-23-14-25-27(15-24(23)33)43-30(35-25)36-31(42)37(22-12-10-20(11-13-22)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)28(39)34-16-26(38)29(40)41/h6-15,19,26,38H,1-5,16-17H2,(H,34,39)(H,40,41)(H,35,36,42)/t26-/m1/s1.

What are the key properties of (2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

(2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 641.58 g/mol, XLogP of 7.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59062686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).