(2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid

C38H36N6O5 — CID 46907491

About (2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid

(2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid (PubChem CID 46907491) has the molecular formula C38H36N6O5 and a molecular weight of 656.74 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
• PubChem CID: 46907491
• Molecular Formula: C38H36N6O5
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.27
• IUPAC Name: (2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
• SMILES: Cc1nc2ccccc2c2ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc3ccc4c(C)nc5ccccc5c4c3)C(=O)O)cc12
• InChI: InChI=1S/C38H36N6O5/c1-21-25-13-11-23(16-30(25)28-8-4-6-10-33(28)42-21)17-31(39)37(47)41-19-35(45)40-20-36(46)44-34(38(48)49)18-24-12-14-26-27-7-3-5-9-32(27)43-22(2)29(26)15-24/h3-16,31,34H,17-20,39H2,1-2H3,(H,40,45)(H,41,47)(H,44,46)(H,48,49)/t31-,34+/m1/s1
• InChIKey: VPJSDQPAMJFHKK-FJQKOURKSA-N
• XLogP: 3.62
• TPSA: 176.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.74
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid (CID 46907491) is (2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid is Cc1nc2ccccc2c2ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc3ccc4c(C)nc5ccccc5c4c3)C(=O)O)cc12.

What is the InChIKey of (2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?

The InChIKey is VPJSDQPAMJFHKK-FJQKOURKSA-N. The full InChI is InChI=1S/C38H36N6O5/c1-21-25-13-11-23(16-30(25)28-8-4-6-10-33(28)42-21)17-31(39)37(47)41-19-35(45)40-20-36(46)44-34(38(48)49)18-24-12-14-26-27-7-3-5-9-32(27)43-22(2)29(26)15-24/h3-16,31,34H,17-20,39H2,1-2H3,(H,40,45)(H,41,47)(H,44,46)(H,48,49)/t31-,34+/m1/s1.

What are the key properties of (2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?

(2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid has a molecular weight of 656.74 g/mol, XLogP of 3.62, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid is sourced from PubChem (CID 46907491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).