N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide

C45H64ClN5O6S — CID 21303667

About N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide

N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide (PubChem CID 21303667) has the molecular formula C45H64ClN5O6S and a molecular weight of 838.56 g/mol. Its IUPAC name is N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 21303667
• Molecular Formula: C45H64ClN5O6S
• Molecular Weight: 838.56 g/mol
• Exact Mass: 837.43
• IUPAC Name: N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)C(C)(C)C)c1
• InChI: InChI=1S/C45H64ClN5O6S/c1-14-37(57-38-23-18-30(44(9,10)15-2)27-33(38)45(11,12)16-3)41(53)48-31-19-21-34(46)36(28-31)50-42(54)39(40(52)43(6,7)8)49-35-22-20-32(26-29(35)5)51(17-4)25-24-47-58(13,55)56/h18-23,26-28,37,47H,14-17,24-25H2,1-13H3,(H,48,53)(H,50,54)/b49-39+
• InChIKey: FBGLMQQMVNPWTR-WMDAMAIOSA-N
• XLogP: 9.52
• TPSA: 146.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.56
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide?

The IUPAC name of N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide (CID 21303667) is N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide.

What is the SMILES notation for N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide?

The canonical SMILES for N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)C(C)(C)C)c1.

What is the InChIKey of N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide?

The InChIKey is FBGLMQQMVNPWTR-WMDAMAIOSA-N. The full InChI is InChI=1S/C45H64ClN5O6S/c1-14-37(57-38-23-18-30(44(9,10)15-2)27-33(38)45(11,12)16-3)41(53)48-31-19-21-34(46)36(28-31)50-42(54)39(40(52)43(6,7)8)49-35-22-20-32(26-29(35)5)51(17-4)25-24-47-58(13,55)56/h18-23,26-28,37,47H,14-17,24-25H2,1-13H3,(H,48,53)(H,50,54)/b49-39+.

What are the key properties of N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide?

N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide has a molecular weight of 838.56 g/mol, XLogP of 9.52, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 21303667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).