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

C36H44N6O6S2 — CID 124863115

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

(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide (PubChem CID 124863115) has the molecular formula C36H44N6O6S2 and a molecular weight of 720.92 g/mol. Its IUPAC name is (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
• PubChem CID: 124863115
• Molecular Formula: C36H44N6O6S2
• Molecular Weight: 720.92 g/mol
• Exact Mass: 720.28
• IUPAC Name: (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)N[C@H](CCSC)c3nnc4ccccn34)c(=O)cc1[C@H](NC(C)=O)CC2
• InChI: InChI=1S/C36H44N6O6S2/c1-21(43)37-25-12-10-22-19-30(46-2)33(47-3)34(48-4)32(22)23-11-13-26(29(44)20-24(23)25)38-28(15-18-50-6)36(45)39-27(14-17-49-5)35-41-40-31-9-7-8-16-42(31)35/h7-9,11,13,16,19-20,25,27-28H,10,12,14-15,17-18H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)/t25-,27-,28-/m1/s1
• InChIKey: QOTVLORRXUHIGR-BIYCFNCWSA-N
• XLogP: 5.05
• TPSA: 145.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.92
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide?

The IUPAC name of (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide (CID 124863115) is (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide.

What is the SMILES notation for (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide?

The canonical SMILES for (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)N[C@H](CCSC)c3nnc4ccccn34)c(=O)cc1[C@H](NC(C)=O)CC2.

What is the InChIKey of (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide?

The InChIKey is QOTVLORRXUHIGR-BIYCFNCWSA-N. The full InChI is InChI=1S/C36H44N6O6S2/c1-21(43)37-25-12-10-22-19-30(46-2)33(47-3)34(48-4)32(22)23-11-13-26(29(44)20-24(23)25)38-28(15-18-50-6)36(45)39-27(14-17-49-5)35-41-40-31-9-7-8-16-42(31)35/h7-9,11,13,16,19-20,25,27-28H,10,12,14-15,17-18H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)/t25-,27-,28-/m1/s1.

What are the key properties of (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide?

(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide has a molecular weight of 720.92 g/mol, XLogP of 5.05, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide is sourced from PubChem (CID 124863115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).