(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylpentanamide

C34H48N4O6 — CID 124861024

About (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylpentanamide

(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylpentanamide (PubChem CID 124861024) has the molecular formula C34H48N4O6 and a molecular weight of 608.78 g/mol. Its IUPAC name is (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylpentanamide
• PubChem CID: 124861024
• Molecular Formula: C34H48N4O6
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.36
• IUPAC Name: (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylpentanamide
• SMILES: CCN1CCC[C@@H]1CNC(=O)[C@H](CC(C)C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
• InChI: InChI=1S/C34H48N4O6/c1-8-38-15-9-10-23(38)19-35-34(41)28(16-20(2)3)37-27-14-12-24-25(18-29(27)40)26(36-21(4)39)13-11-22-17-30(42-5)32(43-6)33(44-7)31(22)24/h12,14,17-18,20,23,26,28H,8-11,13,15-16,19H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t23-,26-,28+/m1/s1
• InChIKey: FTQODULAWMAJLG-RJRADHEHSA-N
• XLogP: 4.29
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylpentanamide (CID 124861024) is (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylpentanamide.

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

The canonical SMILES for (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylpentanamide is CCN1CCC[C@@H]1CNC(=O)[C@H](CC(C)C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2.

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

The InChIKey is FTQODULAWMAJLG-RJRADHEHSA-N. The full InChI is InChI=1S/C34H48N4O6/c1-8-38-15-9-10-23(38)19-35-34(41)28(16-20(2)3)37-27-14-12-24-25(18-29(27)40)26(36-21(4)39)13-11-22-17-30(42-5)32(43-6)33(44-7)31(22)24/h12,14,17-18,20,23,26,28H,8-11,13,15-16,19H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t23-,26-,28+/m1/s1.

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

(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylpentanamide has a molecular weight of 608.78 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylpentanamide is sourced from PubChem (CID 124861024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).