(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide

C26H33ClN4O4S — CID 11341599

About (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide

(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide (PubChem CID 11341599) has the molecular formula C26H33ClN4O4S and a molecular weight of 533.09 g/mol. Its IUPAC name is (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide
• PubChem CID: 11341599
• Molecular Formula: C26H33ClN4O4S
• Molecular Weight: 533.09 g/mol
• Exact Mass: 532.19
• IUPAC Name: (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide
• SMILES: C[C@@H](CNc1ccc(S(C)(=O)=O)cc1)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
• InChI: InChI=1S/C26H33ClN4O4S/c1-17(16-28-19-11-13-20(14-12-19)36(2,33)34)29-25(32)23(15-18-7-4-3-5-8-18)31-26-30-22-10-6-9-21(27)24(22)35-26/h6,9-14,17-18,23,28H,3-5,7-8,15-16H2,1-2H3,(H,29,32)(H,30,31)/t17-,23-/m0/s1
• InChIKey: ZLQFJLTZZDELFZ-SBUREZEXSA-N
• XLogP: 5.25
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.09
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide?

The IUPAC name of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide (CID 11341599) is (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide is C[C@@H](CNc1ccc(S(C)(=O)=O)cc1)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1.

What is the InChIKey of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide?

The InChIKey is ZLQFJLTZZDELFZ-SBUREZEXSA-N. The full InChI is InChI=1S/C26H33ClN4O4S/c1-17(16-28-19-11-13-20(14-12-19)36(2,33)34)29-25(32)23(15-18-7-4-3-5-8-18)31-26-30-22-10-6-9-21(27)24(22)35-26/h6,9-14,17-18,23,28H,3-5,7-8,15-16H2,1-2H3,(H,29,32)(H,30,31)/t17-,23-/m0/s1.

What are the key properties of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide?

(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide has a molecular weight of 533.09 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methylsulfonylanilino)propan-2-yl]propanamide is sourced from PubChem (CID 11341599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).