(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid

C27H30Cl2N4O6 — CID 23647457

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCOCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C27H30Cl2N4O6/c1-39-11-10-22(34)33-18-8-4-16(5-9-18)24(33)26(36)32-21(27(37)38)12-15-2-6-17(7-3-15)31-25(35)23-19(28)13-30-14-20(23)29/h2-3,6-7,13-14,16,18,21,24H,4-5,8-12H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t16?,18?,21-,24-/m0/s1
InChIKeyOPJPYKMELCADQL-ZWEZHYNLSA-N
MW577.47 g/mol
LogP3.56
Rot. Bonds10

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647457) has the molecular formula C27H30Cl2N4O6 and a molecular weight of 577.47 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647457
Molecular FormulaC27H30Cl2N4O6
Molecular Weight577.47 g/mol
Exact Mass576.15
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCOCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C27H30Cl2N4O6/c1-39-11-10-22(34)33-18-8-4-16(5-9-18)24(33)26(36)32-21(27(37)38)12-15-2-6-17(7-3-15)31-25(35)23-19(28)13-30-14-20(23)29/h2-3,6-7,13-14,16,18,21,24H,4-5,8-12H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t16?,18?,21-,24-/m0/s1
InChIKeyOPJPYKMELCADQL-ZWEZHYNLSA-N
XLogP3.56
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.47
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647457) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is COCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is OPJPYKMELCADQL-ZWEZHYNLSA-N. The full InChI is InChI=1S/C27H30Cl2N4O6/c1-39-11-10-22(34)33-18-8-4-16(5-9-18)24(33)26(36)32-21(27(37)38)12-15-2-6-17(7-3-15)31-25(35)23-19(28)13-30-14-20(23)29/h2-3,6-7,13-14,16,18,21,24H,4-5,8-12H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t16?,18?,21-,24-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 577.47 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-methoxypropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).