N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide

C49H57Cl2N5O9S — CID 174452096

About N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide

N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide (PubChem CID 174452096) has the molecular formula C49H57Cl2N5O9S and a molecular weight of 962.99 g/mol. Its IUPAC name is N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 174452096
• Molecular Formula: C49H57Cl2N5O9S
• Molecular Weight: 962.99 g/mol
• Exact Mass: 961.33
• IUPAC Name: N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(Oc3ccc([N+](=O)[O-])cc3CSc3nnc(COc4ccc(Cl)cc4)o3)C(=O)C(C)(C)C)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C49H57Cl2N5O9S/c1-10-48(6,7)31-14-22-40(36(26-31)49(8,9)11-2)62-24-12-13-41(57)52-33-17-21-37(51)38(27-33)53-45(59)43(44(58)47(3,4)5)64-39-23-18-34(56(60)61)25-30(39)29-66-46-55-54-42(65-46)28-63-35-19-15-32(50)16-20-35/h14-23,25-27,43H,10-13,24,28-29H2,1-9H3,(H,52,57)(H,53,59)
• InChIKey: DFSVQTRQWCBBCS-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 185.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.99
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide?

The IUPAC name of N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide (CID 174452096) is N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide.

What is the SMILES notation for N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide?

The canonical SMILES for N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(Oc3ccc([N+](=O)[O-])cc3CSc3nnc(COc4ccc(Cl)cc4)o3)C(=O)C(C)(C)C)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]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide?

The InChIKey is DFSVQTRQWCBBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57Cl2N5O9S/c1-10-48(6,7)31-14-22-40(36(26-31)49(8,9)11-2)62-24-12-13-41(57)52-33-17-21-37(51)38(27-33)53-45(59)43(44(58)47(3,4)5)64-39-23-18-34(56(60)61)25-30(39)29-66-46-55-54-42(65-46)28-63-35-19-15-32(50)16-20-35/h14-23,25-27,43H,10-13,24,28-29H2,1-9H3,(H,52,57)(H,53,59).

What are the key properties of N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide?

N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 962.99 g/mol, XLogP of 12.33, 22 rotatable bonds, 2 hydrogen bond donors, and 12 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]-2-[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenoxy]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 174452096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).