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

C36H42N4O6 — CID 75491787

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)-3-methylbutanamide (PubChem CID 75491787) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 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-(2-indol-1-ylethyl)-3-methylbutanamide.

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-(2-indol-1-ylethyl)-3-methylbutanamide
• PubChem CID: 75491787
• Molecular Formula: C36H42N4O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.31
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)-3-methylbutanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCn3ccc4ccccc43)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C36H42N4O6/c1-21(2)33(36(43)37-16-18-40-17-15-23-9-7-8-10-29(23)40)39-28-14-12-25-26(20-30(28)42)27(38-22(3)41)13-11-24-19-31(44-4)34(45-5)35(46-6)32(24)25/h7-10,12,14-15,17,19-21,27,33H,11,13,16,18H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t27-,33-/m0/s1
• InChIKey: UZDIDHXYMUOHEM-CMVGPNDKSA-N
• XLogP: 5.07
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2-indol-1-ylethyl)-3-methylbutanamide?

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-(2-indol-1-ylethyl)-3-methylbutanamide (CID 75491787) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)-3-methylbutanamide.

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-(2-indol-1-ylethyl)-3-methylbutanamide?

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-(2-indol-1-ylethyl)-3-methylbutanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCn3ccc4ccccc43)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]-N-(2-indol-1-ylethyl)-3-methylbutanamide?

The InChIKey is UZDIDHXYMUOHEM-CMVGPNDKSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-21(2)33(36(43)37-16-18-40-17-15-23-9-7-8-10-29(23)40)39-28-14-12-25-26(20-30(28)42)27(38-22(3)41)13-11-24-19-31(44-4)34(45-5)35(46-6)32(24)25/h7-10,12,14-15,17,19-21,27,33H,11,13,16,18H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t27-,33-/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-(2-indol-1-ylethyl)-3-methylbutanamide?

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)-3-methylbutanamide has a molecular weight of 626.75 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-indol-1-ylethyl)-3-methylbutanamide is sourced from PubChem (CID 75491787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).