6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]hexanamide

C39H43N5O7S — CID 91637055

About 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]hexanamide

6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]hexanamide (PubChem CID 91637055) has the molecular formula C39H43N5O7S and a molecular weight of 725.87 g/mol. Its IUPAC name is 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]hexanamide
• PubChem CID: 91637055
• Molecular Formula: C39H43N5O7S
• Molecular Weight: 725.87 g/mol
• Exact Mass: 725.29
• IUPAC Name: 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]hexanamide
• SMILES: COc1ccc2[nH]cc(-c3csc(NC(=O)CCCCCNc4ccc5c(cc4=O)[C@@H](NC(C)=O)CCc4cc(OC)c(OC)c(OC)c4-5)n3)c2c1
• InChI: InChI=1S/C39H43N5O7S/c1-22(45)42-30-13-10-23-17-34(49-3)37(50-4)38(51-5)36(23)25-12-15-31(33(46)19-27(25)30)40-16-8-6-7-9-35(47)44-39-43-32(21-52-39)28-20-41-29-14-11-24(48-2)18-26(28)29/h11-12,14-15,17-21,30,41H,6-10,13,16H2,1-5H3,(H,40,46)(H,42,45)(H,43,44,47)/t30-/m0/s1
• InChIKey: QMWZMKBHVKUFCU-PMERELPUSA-N
• XLogP: 7.09
• TPSA: 152.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.87
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]hexanamide (CID 91637055) is 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]hexanamide.

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

The canonical SMILES for 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]hexanamide is COc1ccc2[nH]cc(-c3csc(NC(=O)CCCCCNc4ccc5c(cc4=O)[C@@H](NC(C)=O)CCc4cc(OC)c(OC)c(OC)c4-5)n3)c2c1.

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

The InChIKey is QMWZMKBHVKUFCU-PMERELPUSA-N. The full InChI is InChI=1S/C39H43N5O7S/c1-22(45)42-30-13-10-23-17-34(49-3)37(50-4)38(51-5)36(23)25-12-15-31(33(46)19-27(25)30)40-16-8-6-7-9-35(47)44-39-43-32(21-52-39)28-20-41-29-14-11-24(48-2)18-26(28)29/h11-12,14-15,17-21,30,41H,6-10,13,16H2,1-5H3,(H,40,46)(H,42,45)(H,43,44,47)/t30-/m0/s1.

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

6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]hexanamide has a molecular weight of 725.87 g/mol, XLogP of 7.09, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(5-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]hexanamide is sourced from PubChem (CID 91637055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).