(2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide

C33H46Cl2N2O4 — CID 7072431

About (2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide

(2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide (PubChem CID 7072431) has the molecular formula C33H46Cl2N2O4 and a molecular weight of 605.65 g/mol. Its IUPAC name is (2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 7072431
• Molecular Formula: C33H46Cl2N2O4
• Molecular Weight: 605.65 g/mol
• Exact Mass: 604.28
• IUPAC Name: (2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)[C@@H](Cl)C(=O)C(C)(C)C)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C33H46Cl2N2O4/c1-10-32(6,7)21-14-17-26(23(19-21)33(8,9)11-2)41-18-12-13-27(38)36-22-15-16-24(34)25(20-22)37-30(40)28(35)29(39)31(3,4)5/h14-17,19-20,28H,10-13,18H2,1-9H3,(H,36,38)(H,37,40)/t28-/m0/s1
• InChIKey: PGTKBBBKIKZMMD-NDEPHWFRSA-N
• XLogP: 8.67
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	8.67
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 (2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide?

The IUPAC name of (2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide (CID 7072431) is (2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide.

What is the SMILES notation for (2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide?

The canonical SMILES for (2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)[C@@H](Cl)C(=O)C(C)(C)C)c2)c(C(C)(C)CC)c1.

What is the InChIKey of (2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide?

The InChIKey is PGTKBBBKIKZMMD-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H46Cl2N2O4/c1-10-32(6,7)21-14-17-26(23(19-21)33(8,9)11-2)41-18-12-13-27(38)36-22-15-16-24(34)25(20-22)37-30(40)28(35)29(39)31(3,4)5/h14-17,19-20,28H,10-13,18H2,1-9H3,(H,36,38)(H,37,40)/t28-/m0/s1.

What are the key properties of (2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide?

(2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide has a molecular weight of 605.65 g/mol, XLogP of 8.67, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 7072431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).