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

C32H38N4O6S — CID 124863163

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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)butanamide (PubChem CID 124863163) has the molecular formula C32H38N4O6S and a molecular weight of 606.75 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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)butanamide
• PubChem CID: 124863163
• Molecular Formula: C32H38N4O6S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.25
• 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-(pyridin-4-ylmethyl)butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCc3ccncc3)c(=O)cc1[C@H](NC(C)=O)CC2
• InChI: InChI=1S/C32H38N4O6S/c1-19(37)35-24-8-6-21-16-28(40-2)30(41-3)31(42-4)29(21)22-7-9-25(27(38)17-23(22)24)36-26(12-15-43-5)32(39)34-18-20-10-13-33-14-11-20/h7,9-11,13-14,16-17,24,26H,6,8,12,15,18H2,1-5H3,(H,34,39)(H,35,37)(H,36,38)/t24-,26-/m1/s1
• InChIKey: QUZNIWXEXIAKSX-AOYPEHQESA-N
• XLogP: 4.11
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)butanamide (CID 124863163) 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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCc3ccncc3)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-(pyridin-4-ylmethyl)butanamide?

The InChIKey is QUZNIWXEXIAKSX-AOYPEHQESA-N. The full InChI is InChI=1S/C32H38N4O6S/c1-19(37)35-24-8-6-21-16-28(40-2)30(41-3)31(42-4)29(21)22-7-9-25(27(38)17-23(22)24)36-26(12-15-43-5)32(39)34-18-20-10-13-33-14-11-20/h7,9-11,13-14,16-17,24,26H,6,8,12,15,18H2,1-5H3,(H,34,39)(H,35,37)(H,36,38)/t24-,26-/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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)butanamide has a molecular weight of 606.75 g/mol, XLogP of 4.11, 12 rotatable bonds, 3 hydrogen bond donors, and 9 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-(pyridin-4-ylmethyl)butanamide is sourced from PubChem (CID 124863163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).