(3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid

C27H34N4O4 — CID 174336819

About (3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid

(3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid (PubChem CID 174336819) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is (3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid
• PubChem CID: 174336819
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: (3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid
• SMILES: O=C(O)C[C@@H](CC(=O)N[C@@H]1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)C1)c1ccccc1
• InChI: InChI=1S/C27H34N4O4/c32-24(16-21(17-26(34)35)19-6-2-1-3-7-19)29-23-13-15-31(18-23)25(33)10-4-9-22-12-11-20-8-5-14-28-27(20)30-22/h1-3,6-7,11-12,21,23H,4-5,8-10,13-18H2,(H,28,30)(H,29,32)(H,34,35)/t21-,23-/m1/s1
• InChIKey: DGALQPYYRIXYNL-FYYLOGMGSA-N
• XLogP: 3.13
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid?

The IUPAC name of (3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid (CID 174336819) is (3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid.

What is the SMILES notation for (3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid?

The canonical SMILES for (3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid is O=C(O)C[C@@H](CC(=O)N[C@@H]1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)C1)c1ccccc1.

What is the InChIKey of (3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid?

The InChIKey is DGALQPYYRIXYNL-FYYLOGMGSA-N. The full InChI is InChI=1S/C27H34N4O4/c32-24(16-21(17-26(34)35)19-6-2-1-3-7-19)29-23-13-15-31(18-23)25(33)10-4-9-22-12-11-20-8-5-14-28-27(20)30-22/h1-3,6-7,11-12,21,23H,4-5,8-10,13-18H2,(H,28,30)(H,29,32)(H,34,35)/t21-,23-/m1/s1.

What are the key properties of (3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid?

(3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid has a molecular weight of 478.59 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid is sourced from PubChem (CID 174336819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).