3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid

C33H34Cl2N2O4 — CID 20742130

IUPAC3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H34Cl2N2O4/c1-21(27-15-16-29(34)30(35)20-27)37-33(41)28(25-13-11-24(12-14-25)23-5-3-2-4-6-23)19-22-7-9-26(10-8-22)32(40)36-18-17-31(38)39/h5,7-16,20-21,28H,2-4,6,17-19H2,1H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyYZQZEUPOWYXQET-UHFFFAOYSA-N
MW593.55 g/mol
LogP7.36
Rot. Bonds11

About 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742130) has the molecular formula C33H34Cl2N2O4 and a molecular weight of 593.55 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID20742130
Molecular FormulaC33H34Cl2N2O4
Molecular Weight593.55 g/mol
Exact Mass592.19
IUPAC Name3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H34Cl2N2O4/c1-21(27-15-16-29(34)30(35)20-27)37-33(41)28(25-13-11-24(12-14-25)23-5-3-2-4-6-23)19-22-7-9-26(10-8-22)32(40)36-18-17-31(38)39/h5,7-16,20-21,28H,2-4,6,17-19H2,1H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyYZQZEUPOWYXQET-UHFFFAOYSA-N
XLogP7.36
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.55
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742130) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is YZQZEUPOWYXQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N2O4/c1-21(27-15-16-29(34)30(35)20-27)37-33(41)28(25-13-11-24(12-14-25)23-5-3-2-4-6-23)19-22-7-9-26(10-8-22)32(40)36-18-17-31(38)39/h5,7-16,20-21,28H,2-4,6,17-19H2,1H3,(H,36,40)(H,37,41)(H,38,39).
What are the key properties of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 593.55 g/mol, XLogP of 7.36, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).