(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid

C26H30Cl2N2O5 — CID 10174690

IUPAC(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)C2(CCCCO)CCCC2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H30Cl2N2O5/c27-19-6-5-7-20(28)22(19)23(32)29-18-10-8-17(9-11-18)16-21(24(33)34)30-25(35)26(12-1-2-13-26)14-3-4-15-31/h5-11,21,31H,1-4,12-16H2,(H,29,32)(H,30,35)(H,33,34)/t21-/m0/s1
InChIKeyDWDDWGYZNYHOGW-NRFANRHFSA-N
MW521.44 g/mol
LogP5.08
Rot. Bonds11

About (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 10174690) has the molecular formula C26H30Cl2N2O5 and a molecular weight of 521.44 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid
PubChem CID10174690
Molecular FormulaC26H30Cl2N2O5
Molecular Weight521.44 g/mol
Exact Mass520.15
IUPAC Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)C2(CCCCO)CCCC2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H30Cl2N2O5/c27-19-6-5-7-20(28)22(19)23(32)29-18-10-8-17(9-11-18)16-21(24(33)34)30-25(35)26(12-1-2-13-26)14-3-4-15-31/h5-11,21,31H,1-4,12-16H2,(H,29,32)(H,30,35)(H,33,34)/t21-/m0/s1
InChIKeyDWDDWGYZNYHOGW-NRFANRHFSA-N
XLogP5.08
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid (CID 10174690) is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)C2(CCCCO)CCCC2)C(=O)O)cc1)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is DWDDWGYZNYHOGW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30Cl2N2O5/c27-19-6-5-7-20(28)22(19)23(32)29-18-10-8-17(9-11-18)16-21(24(33)34)30-25(35)26(12-1-2-13-26)14-3-4-15-31/h5-11,21,31H,1-4,12-16H2,(H,29,32)(H,30,35)(H,33,34)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid?
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 521.44 g/mol, XLogP of 5.08, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-hydroxybutyl)cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 10174690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).