4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide

C38H43N5O5S — CID 126480544

About 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide (PubChem CID 126480544) has the molecular formula C38H43N5O5S and a molecular weight of 681.86 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide
• PubChem CID: 126480544
• Molecular Formula: C38H43N5O5S
• Molecular Weight: 681.86 g/mol
• Exact Mass: 681.30
• IUPAC Name: 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)CCS)c2)c(=O)n(C)c1
• InChI: InChI=1S/C38H43N5O5S/c1-24-29(7-6-8-31(24)41-35(45)25-9-11-27(12-10-25)38(2,3)4)26-21-33(37(47)42(5)23-26)39-28-13-14-30(32(22-28)40-34(44)15-20-49)36(46)43-16-18-48-19-17-43/h6-14,21-23,39,49H,15-20H2,1-5H3,(H,40,44)(H,41,45)
• InChIKey: JNGYTZQMRXCHQW-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 121.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.86
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide (CID 126480544) is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)CCS)c2)c(=O)n(C)c1.

What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide?

The InChIKey is JNGYTZQMRXCHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O5S/c1-24-29(7-6-8-31(24)41-35(45)25-9-11-27(12-10-25)38(2,3)4)26-21-33(37(47)42(5)23-26)39-28-13-14-30(32(22-28)40-34(44)15-20-49)36(46)43-16-18-48-19-17-43/h6-14,21-23,39,49H,15-20H2,1-5H3,(H,40,44)(H,41,45).

What are the key properties of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide?

4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide has a molecular weight of 681.86 g/mol, XLogP of 6.38, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)-3-(3-sulfanylpropanoylamino)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 126480544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).