methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate

C34H36Cl2N4O6 — CID 58724398

IUPACmethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)CCc1cccc(OC)c1
InChIInChI=1S/C34H36Cl2N4O6/c1-45-25-5-3-4-20(16-25)8-15-29(41)40-24-13-9-22(10-14-24)31(40)33(43)39-28(34(44)46-2)17-21-6-11-23(12-7-21)38-32(42)30-26(35)18-37-19-27(30)36/h3-7,11-12,16,18-19,22,24,28,31H,8-10,13-15,17H2,1-2H3,(H,38,42)(H,39,43)/t22?,24?,28-,31?/m0/s1
InChIKeyJJSGYWRCCUINED-HBNUTWTASA-N
MW667.59 g/mol
LogP5.25
Rot. Bonds11

About methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate

methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate (PubChem CID 58724398) has the molecular formula C34H36Cl2N4O6 and a molecular weight of 667.59 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate
PubChem CID58724398
Molecular FormulaC34H36Cl2N4O6
Molecular Weight667.59 g/mol
Exact Mass666.20
IUPAC Namemethyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)CCc1cccc(OC)c1
InChIInChI=1S/C34H36Cl2N4O6/c1-45-25-5-3-4-20(16-25)8-15-29(41)40-24-13-9-22(10-14-24)31(40)33(43)39-28(34(44)46-2)17-21-6-11-23(12-7-21)38-32(42)30-26(35)18-37-19-27(30)36/h3-7,11-12,16,18-19,22,24,28,31H,8-10,13-15,17H2,1-2H3,(H,38,42)(H,39,43)/t22?,24?,28-,31?/m0/s1
InChIKeyJJSGYWRCCUINED-HBNUTWTASA-N
XLogP5.25
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.59
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate (CID 58724398) is methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)CCc1cccc(OC)c1.
What is the InChIKey of methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate?
The InChIKey is JJSGYWRCCUINED-HBNUTWTASA-N. The full InChI is InChI=1S/C34H36Cl2N4O6/c1-45-25-5-3-4-20(16-25)8-15-29(41)40-24-13-9-22(10-14-24)31(40)33(43)39-28(34(44)46-2)17-21-6-11-23(12-7-21)38-32(42)30-26(35)18-37-19-27(30)36/h3-7,11-12,16,18-19,22,24,28,31H,8-10,13-15,17H2,1-2H3,(H,38,42)(H,39,43)/t22?,24?,28-,31?/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate?
methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate has a molecular weight of 667.59 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate is sourced from PubChem (CID 58724398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).