(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide

C34H38N6O6S — CID 75492271

About (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide (PubChem CID 75492271) has the molecular formula C34H38N6O6S and a molecular weight of 658.78 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]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide.

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]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
• PubChem CID: 75492271
• Molecular Formula: C34H38N6O6S
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.26
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3cccc(-c4ncn[nH]4)c3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C34H38N6O6S/c1-19(41)37-25-11-9-20-16-29(44-2)31(45-3)32(46-4)30(20)23-10-12-26(28(42)17-24(23)25)39-27(13-14-47-5)34(43)38-22-8-6-7-21(15-22)33-35-18-36-40-33/h6-8,10,12,15-18,25,27H,9,11,13-14H2,1-5H3,(H,37,41)(H,38,43)(H,39,42)(H,35,36,40)/t25-,27-/m0/s1
• InChIKey: VIPWAIAALUSFOK-BDYUSTAISA-N
• XLogP: 4.82
• TPSA: 156.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?

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]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide (CID 75492271) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide.

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]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?

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]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3cccc(-c4ncn[nH]4)c3)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]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?

The InChIKey is VIPWAIAALUSFOK-BDYUSTAISA-N. The full InChI is InChI=1S/C34H38N6O6S/c1-19(41)37-25-11-9-20-16-29(44-2)31(45-3)32(46-4)30(20)23-10-12-26(28(42)17-24(23)25)39-27(13-14-47-5)34(43)38-22-8-6-7-21(15-22)33-35-18-36-40-33/h6-8,10,12,15-18,25,27H,9,11,13-14H2,1-5H3,(H,37,41)(H,38,43)(H,39,42)(H,35,36,40)/t25-,27-/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]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide has a molecular weight of 658.78 g/mol, XLogP of 4.82, 12 rotatable bonds, 4 hydrogen bond donors, and 10 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]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 75492271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).