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

C29H34N4O6S — CID 75492564

About (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5-dimethyl-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-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide (PubChem CID 75492564) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 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-(4,5-dimethyl-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-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 75492564
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3nc(C)c(C)s3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C29H34N4O6S/c1-14-16(3)40-29(31-14)33-28(36)15(2)30-22-11-9-19-20(13-23(22)35)21(32-17(4)34)10-8-18-12-24(37-5)26(38-6)27(39-7)25(18)19/h9,11-13,15,21H,8,10H2,1-7H3,(H,30,35)(H,32,34)(H,31,33,36)/t15-,21-/m0/s1
• InChIKey: WGZGKAOWAZUFDR-BTYIYWSLSA-N
• XLogP: 4.38
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.38
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-(4,5-dimethyl-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-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide (CID 75492564) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5-dimethyl-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-(4,5-dimethyl-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-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3nc(C)c(C)s3)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-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is WGZGKAOWAZUFDR-BTYIYWSLSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-14-16(3)40-29(31-14)33-28(36)15(2)30-22-11-9-19-20(13-23(22)35)21(32-17(4)34)10-8-18-12-24(37-5)26(38-6)27(39-7)25(18)19/h9,11-13,15,21H,8,10H2,1-7H3,(H,30,35)(H,32,34)(H,31,33,36)/t15-,21-/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-(4,5-dimethyl-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-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 566.68 g/mol, XLogP of 4.38, 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-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 75492564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).