(2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid

C88H116BBr2F7N14O11 — CID 158811883

About (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid

(2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid (PubChem CID 158811883) has the molecular formula C88H116BBr2F7N14O11 and a molecular weight of 1849.59 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid
• PubChem CID: 158811883
• Molecular Formula: C88H116BBr2F7N14O11
• Molecular Weight: 1849.59 g/mol
• Exact Mass: 1846.73
• IUPAC Name: (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid
• SMILES: Fc1ccc(Br)cn1.N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)C(=O)O.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Cc1ccc(-c2ccccc2)cn1.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Nc1ccc(Br)cn1.OB(O)c1ccccc1
• InChI: InChI=1S/C32H40F2N4O3.C25H34BrF2N5O3.C20H32F2N4O3.C6H7BO2.C5H3BrFN/c33-30(34)23-41-20-19-38(17-5-4-10-28-13-11-25-9-6-16-35-31(25)37-28)18-15-26(32(39)40)21-29-14-12-27(22-36-29)24-7-2-1-3-8-24;26-19-7-9-23(30-16-19)32-21(25(34)35)10-13-33(14-15-36-17-22(27)28)12-2-1-5-20-8-6-18-4-3-11-29-24(18)31-20;21-18(22)14-29-13-12-26(11-8-17(23)20(27)28)10-2-1-5-16-7-6-15-4-3-9-24-19(15)25-16;8-7(9)6-4-2-1-3-5-6;6-4-1-2-5(7)8-3-4/h1-3,7-8,11-14,22,26,30H,4-6,9-10,15-21,23H2,(H,35,37)(H,39,40);6-9,16,21-22H,1-5,10-15,17H2,(H,29,31)(H,30,32)(H,34,35);6-7,17-18H,1-5,8-14,23H2,(H,24,25)(H,27,28);1-5,8-9H;1-3H/t26-;21-;17-;;/m100../s1
• InChIKey: IUUHYSOJLAXTFM-NOWNKDJYSA-N
• XLogP: 13.70
• TPSA: 341.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 48
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1849.59
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid?

The IUPAC name of (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid (CID 158811883) is (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid.

What is the SMILES notation for (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid?

The canonical SMILES for (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid is Fc1ccc(Br)cn1.N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)C(=O)O.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Cc1ccc(-c2ccccc2)cn1.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Nc1ccc(Br)cn1.OB(O)c1ccccc1.

What is the InChIKey of (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid?

The InChIKey is IUUHYSOJLAXTFM-NOWNKDJYSA-N. The full InChI is InChI=1S/C32H40F2N4O3.C25H34BrF2N5O3.C20H32F2N4O3.C6H7BO2.C5H3BrFN/c33-30(34)23-41-20-19-38(17-5-4-10-28-13-11-25-9-6-16-35-31(25)37-28)18-15-26(32(39)40)21-29-14-12-27(22-36-29)24-7-2-1-3-8-24;26-19-7-9-23(30-16-19)32-21(25(34)35)10-13-33(14-15-36-17-22(27)28)12-2-1-5-20-8-6-18-4-3-11-29-24(18)31-20;21-18(22)14-29-13-12-26(11-8-17(23)20(27)28)10-2-1-5-16-7-6-15-4-3-9-24-19(15)25-16;8-7(9)6-4-2-1-3-5-6;6-4-1-2-5(7)8-3-4/h1-3,7-8,11-14,22,26,30H,4-6,9-10,15-21,23H2,(H,35,37)(H,39,40);6-9,16,21-22H,1-5,10-15,17H2,(H,29,31)(H,30,32)(H,34,35);6-7,17-18H,1-5,8-14,23H2,(H,24,25)(H,27,28);1-5,8-9H;1-3H/t26-;21-;17-;;/m100../s1.

What are the key properties of (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid?

(2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid has a molecular weight of 1849.59 g/mol, XLogP of 13.70, 48 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;5-bromo-2-fluoropyridine;(2S)-2-[(5-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid is sourced from PubChem (CID 158811883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).