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

C32H35N3O5S — CID 100583452

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

(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 100583452) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100583452
• Molecular Formula: C32H35N3O5S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.23
• IUPAC Name: (2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C32H35N3O5S/c1-23-11-10-14-25(19-23)21-34(30(36)22-35-32(38)27-17-8-9-18-29(27)41(35,39)40)28(20-24-12-4-2-5-13-24)31(37)33-26-15-6-3-7-16-26/h2,4-5,8-14,17-19,26,28H,3,6-7,15-16,20-22H2,1H3,(H,33,37)/t28-/m1/s1
• InChIKey: AWCRUYGOXGVEBN-MUUNZHRXSA-N
• XLogP: 4.23
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (CID 100583452) is (2R)-N-cyclohexyl-2-[(3-methylphenyl)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-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.

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

The InChIKey is AWCRUYGOXGVEBN-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-23-11-10-14-25(19-23)21-34(30(36)22-35-32(38)27-17-8-9-18-29(27)41(35,39)40)28(20-24-12-4-2-5-13-24)31(37)33-26-15-6-3-7-16-26/h2,4-5,8-14,17-19,26,28H,3,6-7,15-16,20-22H2,1H3,(H,33,37)/t28-/m1/s1.

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

(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 573.72 g/mol, XLogP of 4.23, 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-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100583452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).