(2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C28H29Cl2N3O4 — CID 59665347

IUPAC(2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2cccc(NC3CCCC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H29Cl2N3O4/c29-22-8-4-9-23(30)26(22)27(34)33-24(28(35)36)17-18-11-13-21(14-12-18)37-16-15-20-7-3-10-25(32-20)31-19-5-1-2-6-19/h3-4,7-14,19,24H,1-2,5-6,15-17H2,(H,31,32)(H,33,34)(H,35,36)/t24-/m0/s1
InChIKeyXOZRHQVPPRGARQ-DEOSSOPVSA-N
MW542.46 g/mol
LogP5.79
Rot. Bonds11

About (2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 59665347) has the molecular formula C28H29Cl2N3O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is (2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID59665347
Molecular FormulaC28H29Cl2N3O4
Molecular Weight542.46 g/mol
Exact Mass541.15
IUPAC Name(2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2cccc(NC3CCCC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H29Cl2N3O4/c29-22-8-4-9-23(30)26(22)27(34)33-24(28(35)36)17-18-11-13-21(14-12-18)37-16-15-20-7-3-10-25(32-20)31-19-5-1-2-6-19/h3-4,7-14,19,24H,1-2,5-6,15-17H2,(H,31,32)(H,33,34)(H,35,36)/t24-/m0/s1
InChIKeyXOZRHQVPPRGARQ-DEOSSOPVSA-N
XLogP5.79
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)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-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 59665347) is (2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCc2cccc(NC3CCCC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is XOZRHQVPPRGARQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c29-22-8-4-9-23(30)26(22)27(34)33-24(28(35)36)17-18-11-13-21(14-12-18)37-16-15-20-7-3-10-25(32-20)31-19-5-1-2-6-19/h3-4,7-14,19,24H,1-2,5-6,15-17H2,(H,31,32)(H,33,34)(H,35,36)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 542.46 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[6-(cyclopentylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 59665347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).