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

C32H31Cl2FN4O5 — CID 23647468

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[3-(2-fluorophenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2C(=O)CCc2ccccc2F)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C32H31Cl2FN4O5/c33-23-16-36-17-24(34)28(23)30(41)37-21-10-5-18(6-11-21)15-26(32(43)44)38-31(42)29-20-7-12-22(13-8-20)39(29)27(40)14-9-19-3-1-2-4-25(19)35/h1-6,10-11,16-17,20,22,26,29H,7-9,12-15H2,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,26-,29-/m0/s1
InChIKeyNAZSANCGRCIYGT-YHNPEFSSSA-N
MW641.53 g/mol
LogP5.29
Rot. Bonds10

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[3-(2-fluorophenyl)propanoyl]-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-(2-fluorophenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647468) has the molecular formula C32H31Cl2FN4O5 and a molecular weight of 641.53 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[3-(2-fluorophenyl)propanoyl]-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-(2-fluorophenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647468
Molecular FormulaC32H31Cl2FN4O5
Molecular Weight641.53 g/mol
Exact Mass640.17
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[3-(2-fluorophenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2C(=O)CCc2ccccc2F)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C32H31Cl2FN4O5/c33-23-16-36-17-24(34)28(23)30(41)37-21-10-5-18(6-11-21)15-26(32(43)44)38-31(42)29-20-7-12-22(13-8-20)39(29)27(40)14-9-19-3-1-2-4-25(19)35/h1-6,10-11,16-17,20,22,26,29H,7-9,12-15H2,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,26-,29-/m0/s1
InChIKeyNAZSANCGRCIYGT-YHNPEFSSSA-N
XLogP5.29
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.53
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[3-(2-fluorophenyl)propanoyl]-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-(2-fluorophenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647468) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[3-(2-fluorophenyl)propanoyl]-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-(2-fluorophenyl)propanoyl]-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-(2-fluorophenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2C(=O)CCc2ccccc2F)C(=O)O)cc1)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[3-(2-fluorophenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is NAZSANCGRCIYGT-YHNPEFSSSA-N. The full InChI is InChI=1S/C32H31Cl2FN4O5/c33-23-16-36-17-24(34)28(23)30(41)37-21-10-5-18(6-11-21)15-26(32(43)44)38-31(42)29-20-7-12-22(13-8-20)39(29)27(40)14-9-19-3-1-2-4-25(19)35/h1-6,10-11,16-17,20,22,26,29H,7-9,12-15H2,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,26-,29-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[3-(2-fluorophenyl)propanoyl]-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-(2-fluorophenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 641.53 g/mol, XLogP of 5.29, 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-[3-(2-fluorophenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).