3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid

C35H34N4O4 — CID 23853845

IUPAC3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCc4ccccc4C3)c(NC(=O)c3ccncc3)c2)c1)C(=O)C1CC1
InChIInChI=1S/C35H34N4O4/c40-33(41)15-19-39(35(43)27-8-9-27)22-24-4-3-7-28(20-24)29-10-11-32(38-18-14-25-5-1-2-6-30(25)23-38)31(21-29)37-34(42)26-12-16-36-17-13-26/h1-7,10-13,16-17,20-21,27H,8-9,14-15,18-19,22-23H2,(H,37,42)(H,40,41)
InChIKeyAIFHVIVCLWWORO-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.78
Rot. Bonds10

About 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid

3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid (PubChem CID 23853845) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
PubChem CID23853845
Molecular FormulaC35H34N4O4
Molecular Weight574.68 g/mol
Exact Mass574.26
IUPAC Name3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCc4ccccc4C3)c(NC(=O)c3ccncc3)c2)c1)C(=O)C1CC1
InChIInChI=1S/C35H34N4O4/c40-33(41)15-19-39(35(43)27-8-9-27)22-24-4-3-7-28(20-24)29-10-11-32(38-18-14-25-5-1-2-6-30(25)23-38)31(21-29)37-34(42)26-12-16-36-17-13-26/h1-7,10-13,16-17,20-21,27H,8-9,14-15,18-19,22-23H2,(H,37,42)(H,40,41)
InChIKeyAIFHVIVCLWWORO-UHFFFAOYSA-N
XLogP5.78
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid (CID 23853845) is 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid is O=C(O)CCN(Cc1cccc(-c2ccc(N3CCc4ccccc4C3)c(NC(=O)c3ccncc3)c2)c1)C(=O)C1CC1.
What is the InChIKey of 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
The InChIKey is AIFHVIVCLWWORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4/c40-33(41)15-19-39(35(43)27-8-9-27)22-24-4-3-7-28(20-24)29-10-11-32(38-18-14-25-5-1-2-6-30(25)23-38)31(21-29)37-34(42)26-12-16-36-17-13-26/h1-7,10-13,16-17,20-21,27H,8-9,14-15,18-19,22-23H2,(H,37,42)(H,40,41).
What are the key properties of 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid has a molecular weight of 574.68 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 23853845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).