ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C33H40N4O8S — CID 99871180

About ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 99871180) has the molecular formula C33H40N4O8S and a molecular weight of 652.77 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 99871180
• Molecular Formula: C33H40N4O8S
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.26
• IUPAC Name: ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)nc1C
• InChI: InChI=1S/C33H40N4O8S/c1-9-45-32(41)30-17(4)34-33(46-30)37-31(40)27(16(2)3)36-23-13-11-20-21(15-24(23)39)22(35-18(5)38)12-10-19-14-25(42-6)28(43-7)29(44-8)26(19)20/h11,13-16,22,27H,9-10,12H2,1-8H3,(H,35,38)(H,36,39)(H,34,37,40)/t22-,27-/m1/s1
• InChIKey: CVJSAKVSTWIQJK-AJTFRIOCSA-N
• XLogP: 4.88
• TPSA: 154.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 99871180) is ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)nc1C.

What is the InChIKey of ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is CVJSAKVSTWIQJK-AJTFRIOCSA-N. The full InChI is InChI=1S/C33H40N4O8S/c1-9-45-32(41)30-17(4)34-33(46-30)37-31(40)27(16(2)3)36-23-13-11-20-21(15-24(23)39)22(35-18(5)38)12-10-19-14-25(42-6)28(43-7)29(44-8)26(19)20/h11,13-16,22,27H,9-10,12H2,1-8H3,(H,35,38)(H,36,39)(H,34,37,40)/t22-,27-/m1/s1.

What are the key properties of ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 652.77 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 99871180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).