(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C36H47Cl2N3O4S — CID 100579476

About (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100579476) has the molecular formula C36H47Cl2N3O4S and a molecular weight of 688.76 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 100579476
• Molecular Formula: C36H47Cl2N3O4S
• Molecular Weight: 688.76 g/mol
• Exact Mass: 687.27
• IUPAC Name: (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
• InChI: InChI=1S/C36H47Cl2N3O4S/c1-3-33(35(43)39-29-7-5-4-6-8-29)40(22-24-9-14-31(37)32(38)18-24)34(42)23-41(46(2,44)45)30-12-10-28(11-13-30)36-19-25-15-26(20-36)17-27(16-25)21-36/h9-14,18,25-27,29,33H,3-8,15-17,19-23H2,1-2H3,(H,39,43)/t25?,26?,27?,33-,36?/m0/s1
• InChIKey: QAGUSMXLFGHKNH-OIVPGOOOSA-N
• XLogP: 7.48
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.76
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100579476) is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

What is the SMILES notation for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?

The canonical SMILES for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?

The InChIKey is QAGUSMXLFGHKNH-OIVPGOOOSA-N. The full InChI is InChI=1S/C36H47Cl2N3O4S/c1-3-33(35(43)39-29-7-5-4-6-8-29)40(22-24-9-14-31(37)32(38)18-24)34(42)23-41(46(2,44)45)30-12-10-28(11-13-30)36-19-25-15-26(20-36)17-27(16-25)21-36/h9-14,18,25-27,29,33H,3-8,15-17,19-23H2,1-2H3,(H,39,43)/t25?,26?,27?,33-,36?/m0/s1.

What are the key properties of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 688.76 g/mol, XLogP of 7.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100579476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).