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

C31H30Cl2N4O6 — CID 23647471

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-phenylmethoxycarbonyl-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)OCc2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H30Cl2N4O6/c32-23-15-34-16-24(33)26(23)28(38)35-21-10-6-18(7-11-21)14-25(30(40)41)36-29(39)27-20-8-12-22(13-9-20)37(27)31(42)43-17-19-4-2-1-3-5-19/h1-7,10-11,15-16,20,22,25,27H,8-9,12-14,17H2,(H,35,38)(H,36,39)(H,40,41)/t20?,22?,25-,27-/m0/s1
InChIKeyFHSIJZVMSUHEBR-CSIAGXPTSA-N
MW625.51 g/mol
LogP5.33
Rot. Bonds9

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

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647471) has the molecular formula C31H30Cl2N4O6 and a molecular weight of 625.51 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-phenylmethoxycarbonyl-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-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647471
Molecular FormulaC31H30Cl2N4O6
Molecular Weight625.51 g/mol
Exact Mass624.15
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-phenylmethoxycarbonyl-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)OCc2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H30Cl2N4O6/c32-23-15-34-16-24(33)26(23)28(38)35-21-10-6-18(7-11-21)14-25(30(40)41)36-29(39)27-20-8-12-22(13-9-20)37(27)31(42)43-17-19-4-2-1-3-5-19/h1-7,10-11,15-16,20,22,25,27H,8-9,12-14,17H2,(H,35,38)(H,36,39)(H,40,41)/t20?,22?,25-,27-/m0/s1
InChIKeyFHSIJZVMSUHEBR-CSIAGXPTSA-N
XLogP5.33
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.51
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-phenylmethoxycarbonyl-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-phenylmethoxycarbonyl-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-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647471) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-phenylmethoxycarbonyl-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-phenylmethoxycarbonyl-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-phenylmethoxycarbonyl-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)OCc2ccccc2)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-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is FHSIJZVMSUHEBR-CSIAGXPTSA-N. The full InChI is InChI=1S/C31H30Cl2N4O6/c32-23-15-34-16-24(33)26(23)28(38)35-21-10-6-18(7-11-21)14-25(30(40)41)36-29(39)27-20-8-12-22(13-9-20)37(27)31(42)43-17-19-4-2-1-3-5-19/h1-7,10-11,15-16,20,22,25,27H,8-9,12-14,17H2,(H,35,38)(H,36,39)(H,40,41)/t20?,22?,25-,27-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 625.51 g/mol, XLogP of 5.33, 9 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-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).