3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid

C36H37N5O5 — CID 23911605

About 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid

3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23911605) has the molecular formula C36H37N5O5 and a molecular weight of 619.72 g/mol. Its IUPAC name is 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 23911605
• Molecular Formula: C36H37N5O5
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.28
• IUPAC Name: 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid
• SMILES: O=C(O)CC(c1cccnc1)N(Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)C3CCC3)c2)c1)C(=O)c1cccnc1
• InChI: InChI=1S/C36H37N5O5/c42-34(43)21-33(29-9-3-13-37-22-29)41(36(45)30-10-4-14-38-23-30)24-25-5-1-8-27(19-25)28-11-12-32(40-15-17-46-18-16-40)31(20-28)39-35(44)26-6-2-7-26/h1,3-5,8-14,19-20,22-23,26,33H,2,6-7,15-18,21,24H2,(H,39,44)(H,42,43)
• InChIKey: GVBLKXVBAAUWJZ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid (CID 23911605) is 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(c1cccnc1)N(Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)C3CCC3)c2)c1)C(=O)c1cccnc1.

What is the InChIKey of 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid?

The InChIKey is GVBLKXVBAAUWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O5/c42-34(43)21-33(29-9-3-13-37-22-29)41(36(45)30-10-4-14-38-23-30)24-25-5-1-8-27(19-25)28-11-12-32(40-15-17-46-18-16-40)31(20-28)39-35(44)26-6-2-7-26/h1,3-5,8-14,19-20,22-23,26,33H,2,6-7,15-18,21,24H2,(H,39,44)(H,42,43).

What are the key properties of 3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid?

3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 619.72 g/mol, XLogP of 5.58, 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-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23911605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).