2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C36H38ClN9O4 — CID 169109935

About 2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 169109935) has the molecular formula C36H38ClN9O4 and a molecular weight of 696.21 g/mol. Its IUPAC name is 2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 169109935
• Molecular Formula: C36H38ClN9O4
• Molecular Weight: 696.21 g/mol
• Exact Mass: 695.27
• IUPAC Name: 2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C36H38ClN9O4/c37-31-33(39)45-32(38)30(44-31)34(48)46-36(40)41-18-4-3-5-21-8-13-23(14-9-21)24-15-10-22(11-16-24)12-17-29(47)43-28(35(49)50)19-25-20-42-27-7-2-1-6-26(25)27/h1-2,6-11,13-16,20,28,42H,3-5,12,17-19H2,(H,43,47)(H,49,50)(H4,38,39,45)(H3,40,41,46,48)
• InChIKey: CGLYSSIFRSNSJD-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 227.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.21
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	7
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-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 169109935) is 2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is CGLYSSIFRSNSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN9O4/c37-31-33(39)45-32(38)30(44-31)34(48)46-36(40)41-18-4-3-5-21-8-13-23(14-9-21)24-15-10-22(11-16-24)12-17-29(47)43-28(35(49)50)19-25-20-42-27-7-2-1-6-26(25)27/h1-2,6-11,13-16,20,28,42H,3-5,12,17-19H2,(H,43,47)(H,49,50)(H4,38,39,45)(H3,40,41,46,48).

What are the key properties of 2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 696.21 g/mol, XLogP of 4.25, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 169109935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).