2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide

C46H69N7O5S3 — CID 123793290

About 2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide

2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 123793290) has the molecular formula C46H69N7O5S3 and a molecular weight of 896.30 g/mol. Its IUPAC name is 2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 123793290
• Molecular Formula: C46H69N7O5S3
• Molecular Weight: 896.30 g/mol
• Exact Mass: 895.45
• IUPAC Name: 2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: CCCOC(CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)NCCSSc2ccccn2)cs1
• InChI: InChI=1S/C46H69N7O5S3/c1-9-25-58-39(29-38(31(3)4)53(8)46(57)41(32(5)10-2)51-44(56)37-20-15-17-24-52(37)7)45-50-36(30-59-45)43(55)49-35(28-34-18-12-11-13-19-34)27-33(6)42(54)48-23-26-60-61-40-21-14-16-22-47-40/h11-14,16,18-19,21-22,30-33,35,37-39,41H,9-10,15,17,20,23-29H2,1-8H3,(H,48,54)(H,49,55)(H,51,56)
• InChIKey: VESTXOQSDDJDQG-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 145.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.30
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide (CID 123793290) is 2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide is CCCOC(CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)NCCSSc2ccccn2)cs1.

What is the InChIKey of 2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is VESTXOQSDDJDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H69N7O5S3/c1-9-25-58-39(29-38(31(3)4)53(8)46(57)41(32(5)10-2)51-44(56)37-20-15-17-24-52(37)7)45-50-36(30-59-45)43(55)49-35(28-34-18-12-11-13-19-34)27-33(6)42(54)48-23-26-60-61-40-21-14-16-22-47-40/h11-14,16,18-19,21-22,30-33,35,37-39,41H,9-10,15,17,20,23-29H2,1-8H3,(H,48,54)(H,49,55)(H,51,56).

What are the key properties of 2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide?

2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 896.30 g/mol, XLogP of 7.82, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-1-propoxypentyl]-N-[4-methyl-5-oxo-1-phenyl-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123793290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).