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

C34H40N4O7 — CID 124906627

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

4-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]benzamide (PubChem CID 124906627) has the molecular formula C34H40N4O7 and a molecular weight of 616.72 g/mol. Its IUPAC name is 4-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]benzamide
• PubChem CID: 124906627
• Molecular Formula: C34H40N4O7
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.29
• IUPAC Name: 4-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]benzamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3ccc(C(N)=O)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C34H40N4O7/c1-18(2)15-27(34(42)37-22-10-7-20(8-11-22)33(35)41)38-26-14-12-23-24(17-28(26)40)25(36-19(3)39)13-9-21-16-29(43-4)31(44-5)32(45-6)30(21)23/h7-8,10-12,14,16-18,25,27H,9,13,15H2,1-6H3,(H2,35,41)(H,36,39)(H,37,42)(H,38,40)/t25-,27+/m0/s1
• InChIKey: WLFJCUDYIKHGJQ-AHKZPQOWSA-N
• XLogP: 4.43
• TPSA: 158.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]benzamide (CID 124906627) is 4-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]benzamide.

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

The canonical SMILES for 4-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]benzamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3ccc(C(N)=O)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2.

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

The InChIKey is WLFJCUDYIKHGJQ-AHKZPQOWSA-N. The full InChI is InChI=1S/C34H40N4O7/c1-18(2)15-27(34(42)37-22-10-7-20(8-11-22)33(35)41)38-26-14-12-23-24(17-28(26)40)25(36-19(3)39)13-9-21-16-29(43-4)31(44-5)32(45-6)30(21)23/h7-8,10-12,14,16-18,25,27H,9,13,15H2,1-6H3,(H2,35,41)(H,36,39)(H,37,42)(H,38,40)/t25-,27+/m0/s1.

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

4-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]benzamide has a molecular weight of 616.72 g/mol, XLogP of 4.43, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]benzamide is sourced from PubChem (CID 124906627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).