(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

C34H37ClN8O5 — CID 176509273

About (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 176509273) has the molecular formula C34H37ClN8O5 and a molecular weight of 673.17 g/mol. Its IUPAC name is (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 176509273
• Molecular Formula: C34H37ClN8O5
• Molecular Weight: 673.17 g/mol
• Exact Mass: 672.26
• IUPAC Name: (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C34H37ClN8O5/c35-29-31(37)42-30(36)28(41-29)32(46)43-34(38)39-18-2-1-3-20-4-11-23(12-5-20)24-13-6-21(7-14-24)10-17-27(45)40-26(33(47)48)19-22-8-15-25(44)16-9-22/h4-9,11-16,26,44H,1-3,10,17-19H2,(H,40,45)(H,47,48)(H4,36,37,42)(H3,38,39,43,46)/t26-/m0/s1
• InChIKey: MGGFCXFMOCWRQM-SANMLTNESA-N
• XLogP: 3.48
• TPSA: 231.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.17
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 176509273) is (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

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

The canonical SMILES for (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

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

The InChIKey is MGGFCXFMOCWRQM-SANMLTNESA-N. The full InChI is InChI=1S/C34H37ClN8O5/c35-29-31(37)42-30(36)28(41-29)32(46)43-34(38)39-18-2-1-3-20-4-11-23(12-5-20)24-13-6-21(7-14-24)10-17-27(45)40-26(33(47)48)19-22-8-15-25(44)16-9-22/h4-9,11-16,26,44H,1-3,10,17-19H2,(H,40,45)(H,47,48)(H4,36,37,42)(H3,38,39,43,46)/t26-/m0/s1.

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

(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 673.17 g/mol, XLogP of 3.48, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 176509273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).