2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid

C36H35ClN6O5 — CID 138687399

About 2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid

2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 138687399) has the molecular formula C36H35ClN6O5 and a molecular weight of 667.17 g/mol. Its IUPAC name is 2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 138687399
• Molecular Formula: C36H35ClN6O5
• Molecular Weight: 667.17 g/mol
• Exact Mass: 666.24
• IUPAC Name: 2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CCCN=C(N)N)C(=O)O)cc2Cl)cccc1-c1ccc2occc2c1
• InChI: InChI=1S/C36H35ClN6O5/c1-22-27(4-2-5-29(22)25-7-8-32-26(13-25)9-11-46-32)21-48-34-15-33(47-20-24-12-23(16-38)17-41-18-24)28(14-30(34)37)19-43-31(35(44)45)6-3-10-42-36(39)40/h2,4-5,7-9,11-15,17-18,31,43H,3,6,10,19-21H2,1H3,(H,44,45)(H4,39,40,42)
• InChIKey: HDEITTXSTJRYCM-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 182.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.17
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 138687399) is 2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CCCN=C(N)N)C(=O)O)cc2Cl)cccc1-c1ccc2occc2c1.

What is the InChIKey of 2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is HDEITTXSTJRYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN6O5/c1-22-27(4-2-5-29(22)25-7-8-32-26(13-25)9-11-46-32)21-48-34-15-33(47-20-24-12-23(16-38)17-41-18-24)28(14-30(34)37)19-43-31(35(44)45)6-3-10-42-36(39)40/h2,4-5,7-9,11-15,17-18,31,43H,3,6,10,19-21H2,1H3,(H,44,45)(H4,39,40,42).

What are the key properties of 2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 667.17 g/mol, XLogP of 6.08, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-(1-benzofuran-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 138687399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).