(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide

C31H31Cl2N3O5S — CID 100660615

About (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 100660615) has the molecular formula C31H31Cl2N3O5S and a molecular weight of 628.58 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100660615
• Molecular Formula: C31H31Cl2N3O5S
• Molecular Weight: 628.58 g/mol
• Exact Mass: 627.14
• IUPAC Name: (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C31H31Cl2N3O5S/c32-25-15-9-16-26(33)24(25)19-35(29(37)20-36-31(39)23-14-7-8-17-28(23)42(36,40)41)27(18-21-10-3-1-4-11-21)30(38)34-22-12-5-2-6-13-22/h1,3-4,7-11,14-17,22,27H,2,5-6,12-13,18-20H2,(H,34,38)/t27-/m1/s1
• InChIKey: OHNQNLGRIMQZNJ-HHHXNRCGSA-N
• XLogP: 5.23
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (CID 100660615) is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is OHNQNLGRIMQZNJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H31Cl2N3O5S/c32-25-15-9-16-26(33)24(25)19-35(29(37)20-36-31(39)23-14-7-8-17-28(23)42(36,40)41)27(18-21-10-3-1-4-11-21)30(38)34-22-12-5-2-6-13-22/h1,3-4,7-11,14-17,22,27H,2,5-6,12-13,18-20H2,(H,34,38)/t27-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 628.58 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100660615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).