(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C32H41N3O6 — CID 75491753

About (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 75491753) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
• PubChem CID: 75491753
• Molecular Formula: C32H41N3O6
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.30
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCC3=CCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C32H41N3O6/c1-19(32(38)33-16-15-21-9-7-6-8-10-21)34-26-14-12-23-24(18-27(26)37)25(35-20(2)36)13-11-22-17-28(39-3)30(40-4)31(41-5)29(22)23/h9,12,14,17-19,25H,6-8,10-11,13,15-16H2,1-5H3,(H,33,38)(H,34,37)(H,35,36)/t19-,25-/m0/s1
• InChIKey: QGTBEJFPPSXUCD-DFBJGRDBSA-N
• XLogP: 4.67
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 75491753) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

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

The canonical SMILES for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCC3=CCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2.

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

The InChIKey is QGTBEJFPPSXUCD-DFBJGRDBSA-N. The full InChI is InChI=1S/C32H41N3O6/c1-19(32(38)33-16-15-21-9-7-6-8-10-21)34-26-14-12-23-24(18-27(26)37)25(35-20(2)36)13-11-22-17-28(39-3)30(40-4)31(41-5)29(22)23/h9,12,14,17-19,25H,6-8,10-11,13,15-16H2,1-5H3,(H,33,38)(H,34,37)(H,35,36)/t19-,25-/m0/s1.

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 563.70 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 75491753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).