2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide

C38H44N4O6S — CID 162893806

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide (PubChem CID 162893806) has the molecular formula C38H44N4O6S and a molecular weight of 684.86 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide
• PubChem CID: 162893806
• Molecular Formula: C38H44N4O6S
• Molecular Weight: 684.86 g/mol
• Exact Mass: 684.30
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide
• SMILES: CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C38H44N4O6S/c1-7-22(2)35(38(45)39-18-17-33-41-30(21-49-33)24-11-9-8-10-12-24)42-29-16-14-26-27(20-31(29)44)28(40-23(3)43)15-13-25-19-32(46-4)36(47-5)37(48-6)34(25)26/h8-12,14,16,19-22,28,35H,7,13,15,17-18H2,1-6H3,(H,39,45)(H,40,43)(H,42,44)
• InChIKey: VALUSZQUVFDSFI-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.86
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide?

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide (CID 162893806) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide.

What is the SMILES notation for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide?

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide is CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc(-c2ccccc2)cs1.

What is the InChIKey of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide?

The InChIKey is VALUSZQUVFDSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O6S/c1-7-22(2)35(38(45)39-18-17-33-41-30(21-49-33)24-11-9-8-10-12-24)42-29-16-14-26-27(20-31(29)44)28(40-23(3)43)15-13-25-19-32(46-4)36(47-5)37(48-6)34(25)26/h8-12,14,16,19-22,28,35H,7,13,15,17-18H2,1-6H3,(H,39,45)(H,40,43)(H,42,44).

What are the key properties of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide has a molecular weight of 684.86 g/mol, XLogP of 6.17, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide is sourced from PubChem (CID 162893806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).