N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

C39H52Cl2N2O4 — CID 88752777

About N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (PubChem CID 88752777) has the molecular formula C39H52Cl2N2O4 and a molecular weight of 683.76 g/mol. Its IUPAC name is N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• PubChem CID: 88752777
• Molecular Formula: C39H52Cl2N2O4
• Molecular Weight: 683.76 g/mol
• Exact Mass: 682.33
• IUPAC Name: N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(NC(=O)C(Cl)(Cl)C(=O)C34CC5CC(CC(C5)C3)C4)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C39H52Cl2N2O4/c1-7-36(3,4)28-14-15-32(31(20-28)37(5,6)8-2)47-16-10-13-33(44)42-29-11-9-12-30(21-29)43-35(46)39(40,41)34(45)38-22-25-17-26(23-38)19-27(18-25)24-38/h9,11-12,14-15,20-21,25-27H,7-8,10,13,16-19,22-24H2,1-6H3,(H,42,44)(H,43,46)
• InChIKey: PMIRPWDWTGOAIB-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.76
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The IUPAC name of N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (CID 88752777) is N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

What is the SMILES notation for N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The canonical SMILES for N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(NC(=O)C(Cl)(Cl)C(=O)C34CC5CC(CC(C5)C3)C4)c2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The InChIKey is PMIRPWDWTGOAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52Cl2N2O4/c1-7-36(3,4)28-14-15-32(31(20-28)37(5,6)8-2)47-16-10-13-33(44)42-29-11-9-12-30(21-29)43-35(46)39(40,41)34(45)38-22-25-17-26(23-38)19-27(18-25)24-38/h9,11-12,14-15,20-21,25-27H,7-8,10,13,16-19,22-24H2,1-6H3,(H,42,44)(H,43,46).

What are the key properties of N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide has a molecular weight of 683.76 g/mol, XLogP of 9.76, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(1-adamantyl)-2,2-dichloro-3-oxopropanoyl]amino]phenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is sourced from PubChem (CID 88752777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).