(2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C35H41N7O3 — CID 11238836

About (2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

(2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 11238836) has the molecular formula C35H41N7O3 and a molecular weight of 607.76 g/mol. Its IUPAC name is (2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• PubChem CID: 11238836
• Molecular Formula: C35H41N7O3
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.33
• IUPAC Name: (2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• SMILES: O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1
• InChI: InChI=1S/C35H41N7O3/c43-31-11-12-33-32(20-31)28(22-41-33)19-34(35(44)45)40-21-26-7-9-27(10-8-26)25-42(17-15-36-23-29-5-1-3-13-38-29)18-16-37-24-30-6-2-4-14-39-30/h1-14,20,22,34,36-37,40-41,43H,15-19,21,23-25H2,(H,44,45)/t34-/m0/s1
• InChIKey: PPXJJIZNNKAVQW-UMSFTDKQSA-N
• XLogP: 3.83
• TPSA: 138.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 11238836) is (2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1.

What is the InChIKey of (2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

The InChIKey is PPXJJIZNNKAVQW-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H41N7O3/c43-31-11-12-33-32(20-31)28(22-41-33)19-34(35(44)45)40-21-26-7-9-27(10-8-26)25-42(17-15-36-23-29-5-1-3-13-38-29)18-16-37-24-30-6-2-4-14-39-30/h1-14,20,22,34,36-37,40-41,43H,15-19,21,23-25H2,(H,44,45)/t34-/m0/s1.

What are the key properties of (2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

(2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 607.76 g/mol, XLogP of 3.83, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11238836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).