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

C36H49N3O8 — CID 122169613

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

2-[1-[[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]methyl]cyclohexyl]acetic acid (PubChem CID 122169613) has the molecular formula C36H49N3O8 and a molecular weight of 651.80 g/mol. Its IUPAC name is 2-[1-[[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]methyl]cyclohexyl]acetic acid
• PubChem CID: 122169613
• Molecular Formula: C36H49N3O8
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.35
• IUPAC Name: 2-[1-[[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]methyl]cyclohexyl]acetic acid
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCC3(CC(=O)O)CCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C36H49N3O8/c1-21(2)16-28(35(44)37-20-36(19-31(42)43)14-8-7-9-15-36)39-27-13-11-24-25(18-29(27)41)26(38-22(3)40)12-10-23-17-30(45-4)33(46-5)34(47-6)32(23)24/h11,13,17-18,21,26,28H,7-10,12,14-16,19-20H2,1-6H3,(H,37,44)(H,38,40)(H,39,41)(H,42,43)/t26-,28-/m0/s1
• InChIKey: RMJCMOFIMNSNJE-XCZPVHLTSA-N
• XLogP: 5.23
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]methyl]cyclohexyl]acetic acid (CID 122169613) is 2-[1-[[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]methyl]cyclohexyl]acetic acid.

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

The canonical SMILES for 2-[1-[[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]methyl]cyclohexyl]acetic acid is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCC3(CC(=O)O)CCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2.

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

The InChIKey is RMJCMOFIMNSNJE-XCZPVHLTSA-N. The full InChI is InChI=1S/C36H49N3O8/c1-21(2)16-28(35(44)37-20-36(19-31(42)43)14-8-7-9-15-36)39-27-13-11-24-25(18-29(27)41)26(38-22(3)40)12-10-23-17-30(45-4)33(46-5)34(47-6)32(23)24/h11,13,17-18,21,26,28H,7-10,12,14-16,19-20H2,1-6H3,(H,37,44)(H,38,40)(H,39,41)(H,42,43)/t26-,28-/m0/s1.

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

2-[1-[[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]methyl]cyclohexyl]acetic acid has a molecular weight of 651.80 g/mol, XLogP of 5.23, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 122169613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).