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

C33H40Cl2N4O5 — CID 23647451

IUPAC(2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2C(=O)CCCC2CCCCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C33H40Cl2N4O5/c34-25-18-36-19-26(35)29(25)31(41)37-23-13-9-21(10-14-23)17-27(33(43)44)38-32(42)30-22-11-15-24(16-12-22)39(30)28(40)8-4-7-20-5-2-1-3-6-20/h9-10,13-14,18-20,22,24,27,30H,1-8,11-12,15-17H2,(H,37,41)(H,38,42)(H,43,44)/t22?,24?,27-,30-/m0/s1
InChIKeyFJLCDAKHIPSSNP-CHQSELIVSA-N
MW643.61 g/mol
LogP6.27
Rot. Bonds11

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

(2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 23647451) has the molecular formula C33H40Cl2N4O5 and a molecular weight of 643.61 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID23647451
Molecular FormulaC33H40Cl2N4O5
Molecular Weight643.61 g/mol
Exact Mass642.24
IUPAC Name(2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2C(=O)CCCC2CCCCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C33H40Cl2N4O5/c34-25-18-36-19-26(35)29(25)31(41)37-23-13-9-21(10-14-23)17-27(33(43)44)38-32(42)30-22-11-15-24(16-12-22)39(30)28(40)8-4-7-20-5-2-1-3-6-20/h9-10,13-14,18-20,22,24,27,30H,1-8,11-12,15-17H2,(H,37,41)(H,38,42)(H,43,44)/t22?,24?,27-,30-/m0/s1
InChIKeyFJLCDAKHIPSSNP-CHQSELIVSA-N
XLogP6.27
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.61
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 23647451) is (2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2C(=O)CCCC2CCCCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is FJLCDAKHIPSSNP-CHQSELIVSA-N. The full InChI is InChI=1S/C33H40Cl2N4O5/c34-25-18-36-19-26(35)29(25)31(41)37-23-13-9-21(10-14-23)17-27(33(43)44)38-32(42)30-22-11-15-24(16-12-22)39(30)28(40)8-4-7-20-5-2-1-3-6-20/h9-10,13-14,18-20,22,24,27,30H,1-8,11-12,15-17H2,(H,37,41)(H,38,42)(H,43,44)/t22?,24?,27-,30-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
(2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 643.61 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 23647451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).