(2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

C31H38N6O3 — CID 165121853

About (2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

(2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 165121853) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 165121853
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: (2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• SMILES: O=C(NC[C@@H](Nc1ccc(-c2ccccc2)nc1)C(=O)O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C31H38N6O3/c38-30(34-20-28(31(39)40)35-26-14-15-27(33-19-26)22-7-2-1-3-8-22)24-10-5-17-37(21-24)18-6-11-25-13-12-23-9-4-16-32-29(23)36-25/h1-3,7-8,12-15,19,24,28,35H,4-6,9-11,16-18,20-21H2,(H,32,36)(H,34,38)(H,39,40)/t24-,28-/m1/s1
• InChIKey: ONNOTUFQRRCOGE-UFHPHHKVSA-N
• XLogP: 3.83
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (CID 165121853) is (2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is O=C(NC[C@@H](Nc1ccc(-c2ccccc2)nc1)C(=O)O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is ONNOTUFQRRCOGE-UFHPHHKVSA-N. The full InChI is InChI=1S/C31H38N6O3/c38-30(34-20-28(31(39)40)35-26-14-15-27(33-19-26)22-7-2-1-3-8-22)24-10-5-17-37(21-24)18-6-11-25-13-12-23-9-4-16-32-29(23)36-25/h1-3,7-8,12-15,19,24,28,35H,4-6,9-11,16-18,20-21H2,(H,32,36)(H,34,38)(H,39,40)/t24-,28-/m1/s1.

What are the key properties of (2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

(2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 542.68 g/mol, XLogP of 3.83, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 165121853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).