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

C31H36Cl2N4O5 — CID 23647450

IUPAC(2S)-2-[[(3S)-2-(3-cyclopentylpropanoyl)-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)CCC2CCCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H36Cl2N4O5/c32-23-16-34-17-24(33)27(23)29(39)35-21-10-5-19(6-11-21)15-25(31(41)42)36-30(40)28-20-8-12-22(13-9-20)37(28)26(38)14-7-18-3-1-2-4-18/h5-6,10-11,16-18,20,22,25,28H,1-4,7-9,12-15H2,(H,35,39)(H,36,40)(H,41,42)/t20?,22?,25-,28-/m0/s1
InChIKeyNMKGEFQMVIGNFP-DPTVDAHWSA-N
MW615.56 g/mol
LogP5.49
Rot. Bonds10

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

(2S)-2-[[(3S)-2-(3-cyclopentylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 23647450) has the molecular formula C31H36Cl2N4O5 and a molecular weight of 615.56 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-(3-cyclopentylpropanoyl)-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-(3-cyclopentylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID23647450
Molecular FormulaC31H36Cl2N4O5
Molecular Weight615.56 g/mol
Exact Mass614.21
IUPAC Name(2S)-2-[[(3S)-2-(3-cyclopentylpropanoyl)-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)CCC2CCCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H36Cl2N4O5/c32-23-16-34-17-24(33)27(23)29(39)35-21-10-5-19(6-11-21)15-25(31(41)42)36-30(40)28-20-8-12-22(13-9-20)37(28)26(38)14-7-18-3-1-2-4-18/h5-6,10-11,16-18,20,22,25,28H,1-4,7-9,12-15H2,(H,35,39)(H,36,40)(H,41,42)/t20?,22?,25-,28-/m0/s1
InChIKeyNMKGEFQMVIGNFP-DPTVDAHWSA-N
XLogP5.49
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.56
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(3S)-2-(3-cyclopentylpropanoyl)-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-(3-cyclopentylpropanoyl)-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-(3-cyclopentylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 23647450) is (2S)-2-[[(3S)-2-(3-cyclopentylpropanoyl)-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-(3-cyclopentylpropanoyl)-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-(3-cyclopentylpropanoyl)-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)CCC2CCCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-2-[[(3S)-2-(3-cyclopentylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is NMKGEFQMVIGNFP-DPTVDAHWSA-N. The full InChI is InChI=1S/C31H36Cl2N4O5/c32-23-16-34-17-24(33)27(23)29(39)35-21-10-5-19(6-11-21)15-25(31(41)42)36-30(40)28-20-8-12-22(13-9-20)37(28)26(38)14-7-18-3-1-2-4-18/h5-6,10-11,16-18,20,22,25,28H,1-4,7-9,12-15H2,(H,35,39)(H,36,40)(H,41,42)/t20?,22?,25-,28-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2-(3-cyclopentylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
(2S)-2-[[(3S)-2-(3-cyclopentylpropanoyl)-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 615.56 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-(3-cyclopentylpropanoyl)-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 23647450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).