methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate

C27H32N4O5 — CID 69220178

About methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate

methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate (PubChem CID 69220178) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate
• PubChem CID: 69220178
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate
• SMILES: COC(=O)c1ccc(NC(=O)Cc2cccc(CC(C)(C)NC[C@@H](O)c3ccc(N)nc3)c2)c(O)c1
• InChI: InChI=1S/C27H32N4O5/c1-27(2,30-16-23(33)20-8-10-24(28)29-15-20)14-18-6-4-5-17(11-18)12-25(34)31-21-9-7-19(13-22(21)32)26(35)36-3/h4-11,13,15,23,30,32-33H,12,14,16H2,1-3H3,(H2,28,29)(H,31,34)/t23-/m1/s1
• InChIKey: CEBFCNJSOSKIGH-HSZRJFAPSA-N
• XLogP: 2.98
• TPSA: 146.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate?

The IUPAC name of methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate (CID 69220178) is methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate.

What is the SMILES notation for methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate?

The canonical SMILES for methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate is COC(=O)c1ccc(NC(=O)Cc2cccc(CC(C)(C)NC[C@@H](O)c3ccc(N)nc3)c2)c(O)c1.

What is the InChIKey of methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate?

The InChIKey is CEBFCNJSOSKIGH-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-27(2,30-16-23(33)20-8-10-24(28)29-15-20)14-18-6-4-5-17(11-18)12-25(34)31-21-9-7-19(13-22(21)32)26(35)36-3/h4-11,13,15,23,30,32-33H,12,14,16H2,1-3H3,(H2,28,29)(H,31,34)/t23-/m1/s1.

What are the key properties of methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate?

methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate has a molecular weight of 492.58 g/mol, XLogP of 2.98, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetyl]amino]-3-hydroxybenzoate is sourced from PubChem (CID 69220178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).