N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

C42H49N3O7S — CID 20559244

About N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (PubChem CID 20559244) has the molecular formula C42H49N3O7S and a molecular weight of 739.94 g/mol. Its IUPAC name is N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• PubChem CID: 20559244
• Molecular Formula: C42H49N3O7S
• Molecular Weight: 739.94 g/mol
• Exact Mass: 739.33
• IUPAC Name: N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)C(OC)(Sc2ccccc2[N+](=O)[O-])C(=O)Nc2ccccc2)c1
• InChI: InChI=1S/C42H49N3O7S/c1-9-34(52-35-25-24-29(40(4,5)10-2)27-32(35)41(6,7)11-3)38(47)43-31-21-17-18-28(26-31)37(46)42(51-8,39(48)44-30-19-13-12-14-20-30)53-36-23-16-15-22-33(36)45(49)50/h12-27,34H,9-11H2,1-8H3,(H,43,47)(H,44,48)
• InChIKey: BCRNTZSTVBDRKX-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.94
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The IUPAC name of N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (CID 20559244) is N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

What is the SMILES notation for N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The canonical SMILES for N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)C(OC)(Sc2ccccc2[N+](=O)[O-])C(=O)Nc2ccccc2)c1.

What is the InChIKey of N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The InChIKey is BCRNTZSTVBDRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N3O7S/c1-9-34(52-35-25-24-29(40(4,5)10-2)27-32(35)41(6,7)11-3)38(47)43-31-21-17-18-28(26-31)37(46)42(51-8,39(48)44-30-19-13-12-14-20-30)53-36-23-16-15-22-33(36)45(49)50/h12-27,34H,9-11H2,1-8H3,(H,43,47)(H,44,48).

What are the key properties of N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide has a molecular weight of 739.94 g/mol, XLogP of 9.72, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is sourced from PubChem (CID 20559244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).