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

C36H43N5O6 — CID 127253620

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-benzimidazol-2-yl)pentyl]propanamide (PubChem CID 127253620) has the molecular formula C36H43N5O6 and a molecular weight of 641.77 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-[5-(1H-benzimidazol-2-yl)pentyl]propanamide.

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-[5-(1H-benzimidazol-2-yl)pentyl]propanamide
• PubChem CID: 127253620
• Molecular Formula: C36H43N5O6
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.32
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-benzimidazol-2-yl)pentyl]propanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCCCCc3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C36H43N5O6/c1-21(36(44)37-18-10-6-7-13-32-40-27-11-8-9-12-28(27)41-32)38-29-17-15-24-25(20-30(29)43)26(39-22(2)42)16-14-23-19-31(45-3)34(46-4)35(47-5)33(23)24/h8-9,11-12,15,17,19-21,26H,6-7,10,13-14,16,18H2,1-5H3,(H,37,44)(H,38,43)(H,39,42)(H,40,41)/t21-,26-/m0/s1
• InChIKey: RODLJDBFKKOHLD-LVXARBLLSA-N
• XLogP: 5.07
• TPSA: 143.67 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	641.77
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-[5-(1H-benzimidazol-2-yl)pentyl]propanamide?

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-[5-(1H-benzimidazol-2-yl)pentyl]propanamide (CID 127253620) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-benzimidazol-2-yl)pentyl]propanamide.

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-[5-(1H-benzimidazol-2-yl)pentyl]propanamide?

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-[5-(1H-benzimidazol-2-yl)pentyl]propanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCCCCc3nc4ccccc4[nH]3)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-[5-(1H-benzimidazol-2-yl)pentyl]propanamide?

The InChIKey is RODLJDBFKKOHLD-LVXARBLLSA-N. The full InChI is InChI=1S/C36H43N5O6/c1-21(36(44)37-18-10-6-7-13-32-40-27-11-8-9-12-28(27)41-32)38-29-17-15-24-25(20-30(29)43)26(39-22(2)42)16-14-23-19-31(45-3)34(46-4)35(47-5)33(23)24/h8-9,11-12,15,17,19-21,26H,6-7,10,13-14,16,18H2,1-5H3,(H,37,44)(H,38,43)(H,39,42)(H,40,41)/t21-,26-/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-[5-(1H-benzimidazol-2-yl)pentyl]propanamide?

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-benzimidazol-2-yl)pentyl]propanamide has a molecular weight of 641.77 g/mol, XLogP of 5.07, 13 rotatable bonds, 4 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-[5-(1H-benzimidazol-2-yl)pentyl]propanamide is sourced from PubChem (CID 127253620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).