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

C39H46N4O7S — CID 110206916

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylsulfanylbutanamide (PubChem CID 110206916) has the molecular formula C39H46N4O7S and a molecular weight of 714.89 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-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-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-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylsulfanylbutanamide
• PubChem CID: 110206916
• Molecular Formula: C39H46N4O7S
• Molecular Weight: 714.89 g/mol
• Exact Mass: 714.31
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylsulfanylbutanamide
• SMILES: COc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)[C@H](CCSC)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
• InChI: InChI=1S/C39H46N4O7S/c1-21(44)40-28-13-10-22-18-34(48-3)37(49-4)38(50-5)35(22)24-12-15-30(33(45)20-27(24)28)41-32(16-17-51-6)39(46)43-31-9-7-8-25-26-19-23(47-2)11-14-29(26)42-36(25)31/h11-12,14-15,18-20,28,31-32,42H,7-10,13,16-17H2,1-6H3,(H,40,44)(H,41,45)(H,43,46)/t28-,31?,32-/m0/s1
• InChIKey: OGHHKAHZYFDXBK-MUEORFJISA-N
• XLogP: 6.08
• TPSA: 140.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.89
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', '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-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-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-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylsulfanylbutanamide (CID 110206916) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-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-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-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-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylsulfanylbutanamide is COc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)[C@H](CCSC)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2.

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-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylsulfanylbutanamide?

The InChIKey is OGHHKAHZYFDXBK-MUEORFJISA-N. The full InChI is InChI=1S/C39H46N4O7S/c1-21(44)40-28-13-10-22-18-34(48-3)37(49-4)38(50-5)35(22)24-12-15-30(33(45)20-27(24)28)41-32(16-17-51-6)39(46)43-31-9-7-8-25-26-19-23(47-2)11-14-29(26)42-36(25)31/h11-12,14-15,18-20,28,31-32,42H,7-10,13,16-17H2,1-6H3,(H,40,44)(H,41,45)(H,43,46)/t28-,31?,32-/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-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylsulfanylbutanamide?

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylsulfanylbutanamide has a molecular weight of 714.89 g/mol, XLogP of 6.08, 12 rotatable bonds, 4 hydrogen bond donors, and 9 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-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 110206916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).