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

C30H36N4O6S — CID 75491533

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 75491533) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 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]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)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]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
• PubChem CID: 75491533
• Molecular Formula: C30H36N4O6S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.24
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ncc(C)s3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C30H36N4O6S/c1-15(2)26(29(37)34-30-31-14-16(3)41-30)33-22-11-9-19-20(13-23(22)36)21(32-17(4)35)10-8-18-12-24(38-5)27(39-6)28(40-7)25(18)19/h9,11-15,21,26H,8,10H2,1-7H3,(H,32,35)(H,33,36)(H,31,34,37)/t21-,26-/m0/s1
• InChIKey: RUZOZYLQBNSQRQ-LVXARBLLSA-N
• XLogP: 4.70
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	4.70
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]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)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]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide (CID 75491533) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)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]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)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]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ncc(C)s3)C(C)C)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]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide?

The InChIKey is RUZOZYLQBNSQRQ-LVXARBLLSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-15(2)26(29(37)34-30-31-14-16(3)41-30)33-22-11-9-19-20(13-23(22)36)21(32-17(4)35)10-8-18-12-24(38-5)27(39-6)28(40-7)25(18)19/h9,11-15,21,26H,8,10H2,1-7H3,(H,32,35)(H,33,36)(H,31,34,37)/t21-,26-/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]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide?

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 580.71 g/mol, XLogP of 4.70, 9 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]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 75491533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).