methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate

C30H39N3O8 — CID 170636811

About methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate

methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate (PubChem CID 170636811) has the molecular formula C30H39N3O8 and a molecular weight of 569.66 g/mol. Its IUPAC name is methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate
• PubChem CID: 170636811
• Molecular Formula: C30H39N3O8
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.27
• IUPAC Name: methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate
• SMILES: C#CCOCCOCCNC(=O)COc1cccc(Oc2ccc(C(=O)N[C@@H](CCC(C)(C)C)C(=O)OC)cn2)c1
• InChI: InChI=1S/C30H39N3O8/c1-6-15-38-17-18-39-16-14-31-26(34)21-40-23-8-7-9-24(19-23)41-27-11-10-22(20-32-27)28(35)33-25(29(36)37-5)12-13-30(2,3)4/h1,7-11,19-20,25H,12-18,21H2,2-5H3,(H,31,34)(H,33,35)/t25-/m0/s1
• InChIKey: PBAUWDQFQJJIDT-VWLOTQADSA-N
• XLogP: 3.13
• TPSA: 134.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate?

The IUPAC name of methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate (CID 170636811) is methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate.

What is the SMILES notation for methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate?

The canonical SMILES for methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate is C#CCOCCOCCNC(=O)COc1cccc(Oc2ccc(C(=O)N[C@@H](CCC(C)(C)C)C(=O)OC)cn2)c1.

What is the InChIKey of methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate?

The InChIKey is PBAUWDQFQJJIDT-VWLOTQADSA-N. The full InChI is InChI=1S/C30H39N3O8/c1-6-15-38-17-18-39-16-14-31-26(34)21-40-23-8-7-9-24(19-23)41-27-11-10-22(20-32-27)28(35)33-25(29(36)37-5)12-13-30(2,3)4/h1,7-11,19-20,25H,12-18,21H2,2-5H3,(H,31,34)(H,33,35)/t25-/m0/s1.

What are the key properties of methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate?

methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate has a molecular weight of 569.66 g/mol, XLogP of 3.13, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate is sourced from PubChem (CID 170636811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).