3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid

C36H38N6O4 — CID 23906318

IUPAC3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(NC(=O)C3CCC3)c2)c1)C(=O)c1cccnc1
InChIInChI=1S/C36H38N6O4/c43-34(44)14-17-42(36(46)30-10-5-15-37-24-30)25-26-6-3-9-28(22-26)29-12-13-32(31(23-29)39-35(45)27-7-4-8-27)40-18-20-41(21-19-40)33-11-1-2-16-38-33/h1-3,5-6,9-13,15-16,22-24,27H,4,7-8,14,17-21,25H2,(H,39,45)(H,43,44)
InChIKeyMZKKLHBDTQIAPB-UHFFFAOYSA-N
MW618.74 g/mol
LogP5.33
Rot. Bonds11

About 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid

3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid (PubChem CID 23906318) has the molecular formula C36H38N6O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
PubChem CID23906318
Molecular FormulaC36H38N6O4
Molecular Weight618.74 g/mol
Exact Mass618.30
IUPAC Name3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(NC(=O)C3CCC3)c2)c1)C(=O)c1cccnc1
InChIInChI=1S/C36H38N6O4/c43-34(44)14-17-42(36(46)30-10-5-15-37-24-30)25-26-6-3-9-28(22-26)29-12-13-32(31(23-29)39-35(45)27-7-4-8-27)40-18-20-41(21-19-40)33-11-1-2-16-38-33/h1-3,5-6,9-13,15-16,22-24,27H,4,7-8,14,17-21,25H2,(H,39,45)(H,43,44)
InChIKeyMZKKLHBDTQIAPB-UHFFFAOYSA-N
XLogP5.33
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid (CID 23906318) is 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid is O=C(O)CCN(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(NC(=O)C3CCC3)c2)c1)C(=O)c1cccnc1.
What is the InChIKey of 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?
The InChIKey is MZKKLHBDTQIAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O4/c43-34(44)14-17-42(36(46)30-10-5-15-37-24-30)25-26-6-3-9-28(22-26)29-12-13-32(31(23-29)39-35(45)27-7-4-8-27)40-18-20-41(21-19-40)33-11-1-2-16-38-33/h1-3,5-6,9-13,15-16,22-24,27H,4,7-8,14,17-21,25H2,(H,39,45)(H,43,44).
What are the key properties of 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?
3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid has a molecular weight of 618.74 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 23906318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).