(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

C37H51N3O5S — CID 100598024

About (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100598024) has the molecular formula C37H51N3O5S and a molecular weight of 649.90 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 100598024
• Molecular Formula: C37H51N3O5S
• Molecular Weight: 649.90 g/mol
• Exact Mass: 649.35
• IUPAC Name: (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
• SMILES: CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
• InChI: InChI=1S/C37H51N3O5S/c1-4-34(36(42)38-31-8-6-5-7-9-31)39(24-26-10-16-33(45-2)17-11-26)35(41)25-40(46(3,43)44)32-14-12-30(13-15-32)37-21-27-18-28(22-37)20-29(19-27)23-37/h10-17,27-29,31,34H,4-9,18-25H2,1-3H3,(H,38,42)/t27?,28?,29?,34-,37?/m1/s1
• InChIKey: RSYRYVMPHXQWFP-PVHCVQJJSA-N
• XLogP: 6.19
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.90
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100598024) is (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

What is the SMILES notation for (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?

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

What is the InChIKey of (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?

The InChIKey is RSYRYVMPHXQWFP-PVHCVQJJSA-N. The full InChI is InChI=1S/C37H51N3O5S/c1-4-34(36(42)38-31-8-6-5-7-9-31)39(24-26-10-16-33(45-2)17-11-26)35(41)25-40(46(3,43)44)32-14-12-30(13-15-32)37-21-27-18-28(22-37)20-29(19-27)23-37/h10-17,27-29,31,34H,4-9,18-25H2,1-3H3,(H,38,42)/t27?,28?,29?,34-,37?/m1/s1.

What are the key properties of (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?

(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 649.90 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100598024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).