(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

C28H32N4O6S — CID 75492045

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 75492045) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 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-(4-methyl-1,3-thiazol-2-yl)propanamide.

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-(4-methyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 75492045
• Molecular Formula: C28H32N4O6S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.20
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3nc(C)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C28H32N4O6S/c1-14-13-39-28(29-14)32-27(35)15(2)30-21-10-8-18-19(12-22(21)34)20(31-16(3)33)9-7-17-11-23(36-4)25(37-5)26(38-6)24(17)18/h8,10-13,15,20H,7,9H2,1-6H3,(H,30,34)(H,31,33)(H,29,32,35)/t15-,20-/m0/s1
• InChIKey: HPTVWALQDYRVJP-YWZLYKJASA-N
• XLogP: 4.07
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4-methyl-1,3-thiazol-2-yl)propanamide?

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-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 75492045) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

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-(4-methyl-1,3-thiazol-2-yl)propanamide?

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-(4-methyl-1,3-thiazol-2-yl)propanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3nc(C)cs3)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-(4-methyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is HPTVWALQDYRVJP-YWZLYKJASA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-14-13-39-28(29-14)32-27(35)15(2)30-21-10-8-18-19(12-22(21)34)20(31-16(3)33)9-7-17-11-23(36-4)25(37-5)26(38-6)24(17)18/h8,10-13,15,20H,7,9H2,1-6H3,(H,30,34)(H,31,33)(H,29,32,35)/t15-,20-/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-(4-methyl-1,3-thiazol-2-yl)propanamide?

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 552.65 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 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-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 75492045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).