(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide

C34H43N3O6S — CID 99983255

About (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide (PubChem CID 99983255) has the molecular formula C34H43N3O6S and a molecular weight of 621.80 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-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide.

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-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide
• PubChem CID: 99983255
• Molecular Formula: C34H43N3O6S
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.29
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NC[C@@H]3C[C@H]4C=C[C@@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C34H43N3O6S/c1-19(38)36-26-10-8-22-16-30(41-2)32(42-3)33(43-4)31(22)24-9-11-27(29(39)17-25(24)26)37-28(12-13-44-5)34(40)35-18-23-15-20-6-7-21(23)14-20/h6-7,9,11,16-17,20-21,23,26,28H,8,10,12-15,18H2,1-5H3,(H,35,40)(H,36,38)(H,37,39)/t20-,21+,23-,26-,28-/m0/s1
• InChIKey: JXUCBKUMVAOMPL-DXQCCWNBSA-N
• XLogP: 4.72
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide?

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-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide (CID 99983255) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide.

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-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide?

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-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NC[C@@H]3C[C@H]4C=C[C@@H]3C4)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-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide?

The InChIKey is JXUCBKUMVAOMPL-DXQCCWNBSA-N. The full InChI is InChI=1S/C34H43N3O6S/c1-19(38)36-26-10-8-22-16-30(41-2)32(42-3)33(43-4)31(22)24-9-11-27(29(39)17-25(24)26)37-28(12-13-44-5)34(40)35-18-23-15-20-6-7-21(23)14-20/h6-7,9,11,16-17,20-21,23,26,28H,8,10,12-15,18H2,1-5H3,(H,35,40)(H,36,38)(H,37,39)/t20-,21+,23-,26-,28-/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-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide?

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide has a molecular weight of 621.80 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 99983255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).