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

C32H32Cl2N4O6 — CID 23647462

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCOc1ccc(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C32H32Cl2N4O6/c1-44-23-12-4-19(5-13-23)15-27(39)38-22-10-6-20(7-11-22)29(38)31(41)37-26(32(42)43)14-18-2-8-21(9-3-18)36-30(40)28-24(33)16-35-17-25(28)34/h2-5,8-9,12-13,16-17,20,22,26,29H,6-7,10-11,14-15H2,1H3,(H,36,40)(H,37,41)(H,42,43)/t20?,22?,26-,29-/m0/s1
InChIKeyMIIWCUQFBQABLM-YHNPEFSSSA-N
MW639.54 g/mol
LogP4.77
Rot. Bonds10

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

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647462) has the molecular formula C32H32Cl2N4O6 and a molecular weight of 639.54 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(4-methoxyphenyl)acetyl]-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-[2-(4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647462
Molecular FormulaC32H32Cl2N4O6
Molecular Weight639.54 g/mol
Exact Mass638.17
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESCOc1ccc(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C32H32Cl2N4O6/c1-44-23-12-4-19(5-13-23)15-27(39)38-22-10-6-20(7-11-22)29(38)31(41)37-26(32(42)43)14-18-2-8-21(9-3-18)36-30(40)28-24(33)16-35-17-25(28)34/h2-5,8-9,12-13,16-17,20,22,26,29H,6-7,10-11,14-15H2,1H3,(H,36,40)(H,37,41)(H,42,43)/t20?,22?,26-,29-/m0/s1
InChIKeyMIIWCUQFBQABLM-YHNPEFSSSA-N
XLogP4.77
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.54
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

Azabicyclo[2.2.2]octane derivative, 27
CID 23647458
Azabicyclo[2.2.2]octane derivative, 38
CID 23647468
Azabicyclo[2.2.2]octane derivative, 28
CID 11714271
Azabicyclo[2.2.2]octane derivative, 45
CID 23647475
Azabicyclo[2.2.2]octane derivative, 47
CID 23647477
3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-phenyl}-2-{3-[(2,2-dimethyl-propionyl)-isobutyl-amino]-4-ethoxy-phenyl}-propionic acid
CID 11262030
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-(4-{[3-(4-methoxy-phenyl)-pyridine-2-carbonyl]-amino}-phenyl)-propionic acid
CID 44376358
3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-phenyl}-2-{3-[(2,2-dimethyl-propionyl)-isobutyl-amino]-4-propoxy-phenyl}-propionic acid
CID 44392041
3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-phenyl}-2-{3-[(2,2-dimethyl-propionyl)-isobutyl-amino]-4-methoxy-phenyl}-propionic acid
CID 11570705
(S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-phenyl}-2-(4-methoxy-6-phenoxy-[1,3,5]triazin-2-ylamino)-propionic acid
CID 44287376
N-[3-[4-(N-benzyl-4-methoxyanilino)piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide
CID 57402798
Azabicyclo[2.2.2]octane derivative, 50
CID 23644709

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(4-methoxyphenyl)acetyl]-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-[2-(4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647462) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(4-methoxyphenyl)acetyl]-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-[2-(4-methoxyphenyl)acetyl]-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-[2-(4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is COc1ccc(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is MIIWCUQFBQABLM-YHNPEFSSSA-N. The full InChI is InChI=1S/C32H32Cl2N4O6/c1-44-23-12-4-19(5-13-23)15-27(39)38-22-10-6-20(7-11-22)29(38)31(41)37-26(32(42)43)14-18-2-8-21(9-3-18)36-30(40)28-24(33)16-35-17-25(28)34/h2-5,8-9,12-13,16-17,20,22,26,29H,6-7,10-11,14-15H2,1H3,(H,36,40)(H,37,41)(H,42,43)/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-[2-(4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[2-(4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 639.54 g/mol, XLogP of 4.77, 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-[2-(4-methoxyphenyl)acetyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).