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

C33H37N3O5S — CID 100585191

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

(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 100585191) has the molecular formula C33H37N3O5S and a molecular weight of 587.74 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 100585191
• Molecular Formula: C33H37N3O5S
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.25
• IUPAC Name: (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C33H37N3O5S/c1-24-11-10-14-26(21-24)23-35(31(37)19-20-36-33(39)28-17-8-9-18-30(28)42(36,40)41)29(22-25-12-4-2-5-13-25)32(38)34-27-15-6-3-7-16-27/h2,4-5,8-14,17-18,21,27,29H,3,6-7,15-16,19-20,22-23H2,1H3,(H,34,38)/t29-/m0/s1
• InChIKey: AEMXUZRPEYTMRU-LJAQVGFWSA-N
• XLogP: 4.62
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (CID 100585191) is (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.

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

The InChIKey is AEMXUZRPEYTMRU-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H37N3O5S/c1-24-11-10-14-26(21-24)23-35(31(37)19-20-36-33(39)28-17-8-9-18-30(28)42(36,40)41)29(22-25-12-4-2-5-13-25)32(38)34-27-15-6-3-7-16-27/h2,4-5,8-14,17-18,21,27,29H,3,6-7,15-16,19-20,22-23H2,1H3,(H,34,38)/t29-/m0/s1.

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

(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 587.74 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100585191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).