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

C29H34Cl2N4O5 — CID 23647449

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(4-methylpentanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCC(C)CCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C29H34Cl2N4O5/c1-16(2)3-12-24(36)35-20-10-6-18(7-11-20)26(35)28(38)34-23(29(39)40)13-17-4-8-19(9-5-17)33-27(37)25-21(30)14-32-15-22(25)31/h4-5,8-9,14-16,18,20,23,26H,3,6-7,10-13H2,1-2H3,(H,33,37)(H,34,38)(H,39,40)/t18?,20?,23-,26-/m0/s1
InChIKeyXQNBLWUTDACDFC-VUFXRGBUSA-N
MW589.52 g/mol
LogP4.96
Rot. Bonds10

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

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(4-methylpentanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647449) has the molecular formula C29H34Cl2N4O5 and a molecular weight of 589.52 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(4-methylpentanoyl)-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-(4-methylpentanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647449
Molecular FormulaC29H34Cl2N4O5
Molecular Weight589.52 g/mol
Exact Mass588.19
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(4-methylpentanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCC(C)CCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C29H34Cl2N4O5/c1-16(2)3-12-24(36)35-20-10-6-18(7-11-20)26(35)28(38)34-23(29(39)40)13-17-4-8-19(9-5-17)33-27(37)25-21(30)14-32-15-22(25)31/h4-5,8-9,14-16,18,20,23,26H,3,6-7,10-13H2,1-2H3,(H,33,37)(H,34,38)(H,39,40)/t18?,20?,23-,26-/m0/s1
InChIKeyXQNBLWUTDACDFC-VUFXRGBUSA-N
XLogP4.96
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.52
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(4-methylpentanoyl)-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-(4-methylpentanoyl)-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-(4-methylpentanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647449) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(4-methylpentanoyl)-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-(4-methylpentanoyl)-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-(4-methylpentanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is CC(C)CCC(=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-(4-methylpentanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is XQNBLWUTDACDFC-VUFXRGBUSA-N. The full InChI is InChI=1S/C29H34Cl2N4O5/c1-16(2)3-12-24(36)35-20-10-6-18(7-11-20)26(35)28(38)34-23(29(39)40)13-17-4-8-19(9-5-17)33-27(37)25-21(30)14-32-15-22(25)31/h4-5,8-9,14-16,18,20,23,26H,3,6-7,10-13H2,1-2H3,(H,33,37)(H,34,38)(H,39,40)/t18?,20?,23-,26-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(4-methylpentanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(4-methylpentanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 589.52 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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-(4-methylpentanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).