(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C40H46BrN3O4S — CID 100625696

About (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100625696) has the molecular formula C40H46BrN3O4S and a molecular weight of 744.80 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100625696
• Molecular Formula: C40H46BrN3O4S
• Molecular Weight: 744.80 g/mol
• Exact Mass: 743.24
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C40H46BrN3O4S/c1-29(2)33-19-21-36(22-20-33)44(49(47,48)37-23-17-30(3)18-24-37)28-39(45)43(27-32-13-10-14-34(41)25-32)38(26-31-11-6-4-7-12-31)40(46)42-35-15-8-5-9-16-35/h4,6-7,10-14,17-25,29,35,38H,5,8-9,15-16,26-28H2,1-3H3,(H,42,46)/t38-/m0/s1
• InChIKey: WCLCQVLBXZAJDN-LHEWISCISA-N
• XLogP: 8.17
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.80
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100625696) is (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is WCLCQVLBXZAJDN-LHEWISCISA-N. The full InChI is InChI=1S/C40H46BrN3O4S/c1-29(2)33-19-21-36(22-20-33)44(49(47,48)37-23-17-30(3)18-24-37)28-39(45)43(27-32-13-10-14-34(41)25-32)38(26-31-11-6-4-7-12-31)40(46)42-35-15-8-5-9-16-35/h4,6-7,10-14,17-25,29,35,38H,5,8-9,15-16,26-28H2,1-3H3,(H,42,46)/t38-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 744.80 g/mol, XLogP of 8.17, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100625696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).