N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide

C52H61ClN2O7S — CID 58613083

About N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide

N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide (PubChem CID 58613083) has the molecular formula C52H61ClN2O7S and a molecular weight of 893.59 g/mol. Its IUPAC name is N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide.

Molecular Properties

• Compound Name: N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide
• PubChem CID: 58613083
• Molecular Formula: C52H61ClN2O7S
• Molecular Weight: 893.59 g/mol
• Exact Mass: 892.39
• IUPAC Name: N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)c3ccc(S(=O)(=O)c4ccc(OCc5ccccc5)cc4)cc3)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C52H61ClN2O7S/c1-10-51(6,7)37-21-30-45(42(32-37)52(8,9)11-2)61-31-15-18-46(56)54-38-22-29-43(53)44(33-38)55-49(58)47(48(57)50(3,4)5)36-19-25-40(26-20-36)63(59,60)41-27-23-39(24-28-41)62-34-35-16-13-12-14-17-35/h12-14,16-17,19-30,32-33,47H,10-11,15,18,31,34H2,1-9H3,(H,54,56)(H,55,58)
• InChIKey: YIBGKJHUDMNOLG-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.59
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide?

The IUPAC name of N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide (CID 58613083) is N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide.

What is the SMILES notation for N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide?

The canonical SMILES for N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)c3ccc(S(=O)(=O)c4ccc(OCc5ccccc5)cc4)cc3)c2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide?

The InChIKey is YIBGKJHUDMNOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61ClN2O7S/c1-10-51(6,7)37-21-30-45(42(32-37)52(8,9)11-2)61-31-15-18-46(56)54-38-22-29-43(53)44(33-38)55-49(58)47(48(57)50(3,4)5)36-19-25-40(26-20-36)63(59,60)41-27-23-39(24-28-41)62-34-35-16-13-12-14-17-35/h12-14,16-17,19-30,32-33,47H,10-11,15,18,31,34H2,1-9H3,(H,54,56)(H,55,58).

What are the key properties of N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide?

N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide has a molecular weight of 893.59 g/mol, XLogP of 12.26, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenyl]pentanamide is sourced from PubChem (CID 58613083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).