7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

C29H42N6O2 — CID 162791225

About 7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (PubChem CID 162791225) has the molecular formula C29H42N6O2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.

Molecular Properties

• Compound Name: 7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
• PubChem CID: 162791225
• Molecular Formula: C29H42N6O2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.34
• IUPAC Name: 7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
• SMILES: CCCCCCCCC(CCC(Nc1ccc[nH]1)C(=CC(=O)O)CN=C(N)N)Cc1cccc(C#N)c1
• InChI: InChI=1S/C29H42N6O2/c1-2-3-4-5-6-7-10-22(17-23-11-8-12-24(18-23)20-30)14-15-26(35-27-13-9-16-33-27)25(19-28(36)37)21-34-29(31)32/h8-9,11-13,16,18-19,22,26,33,35H,2-7,10,14-15,17,21H2,1H3,(H,36,37)(H4,31,32,34)
• InChIKey: MVVZNGSCSQBCMV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 153.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?

The IUPAC name of 7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (CID 162791225) is 7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.

What is the SMILES notation for 7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?

The canonical SMILES for 7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is CCCCCCCCC(CCC(Nc1ccc[nH]1)C(=CC(=O)O)CN=C(N)N)Cc1cccc(C#N)c1.

What is the InChIKey of 7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?

The InChIKey is MVVZNGSCSQBCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O2/c1-2-3-4-5-6-7-10-22(17-23-11-8-12-24(18-23)20-30)14-15-26(35-27-13-9-16-33-27)25(19-28(36)37)21-34-29(31)32/h8-9,11-13,16,18-19,22,26,33,35H,2-7,10,14-15,17,21H2,1H3,(H,36,37)(H4,31,32,34).

What are the key properties of 7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?

7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid has a molecular weight of 506.70 g/mol, XLogP of 5.34, 18 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-cyanophenyl)methyl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is sourced from PubChem (CID 162791225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).