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

C33H40N4O8S — CID 75491564

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

ethyl 2-[2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 75491564) has the molecular formula C33H40N4O8S and a molecular weight of 652.77 g/mol. Its IUPAC name is ethyl 2-[2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 75491564
• Molecular Formula: C33H40N4O8S
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.26
• IUPAC Name: ethyl 2-[2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)n1
• InChI: InChI=1S/C33H40N4O8S/c1-8-45-27(40)14-20-16-46-33(35-20)37-32(41)29(17(2)3)36-24-12-10-21-22(15-25(24)39)23(34-18(4)38)11-9-19-13-26(42-5)30(43-6)31(44-7)28(19)21/h10,12-13,15-17,23,29H,8-9,11,14H2,1-7H3,(H,34,38)(H,36,39)(H,35,37,41)/t23-,29-/m0/s1
• InChIKey: OVHLXQDNXUCYJG-IADCTJSHSA-N
• XLogP: 4.50
• TPSA: 154.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 75491564) is ethyl 2-[2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)n1.

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

The InChIKey is OVHLXQDNXUCYJG-IADCTJSHSA-N. The full InChI is InChI=1S/C33H40N4O8S/c1-8-45-27(40)14-20-16-46-33(35-20)37-32(41)29(17(2)3)36-24-12-10-21-22(15-25(24)39)23(34-18(4)38)11-9-19-13-26(42-5)30(43-6)31(44-7)28(19)21/h10,12-13,15-17,23,29H,8-9,11,14H2,1-7H3,(H,34,38)(H,36,39)(H,35,37,41)/t23-,29-/m0/s1.

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

ethyl 2-[2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 652.77 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 75491564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).