(2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid

C87H109BBr2ClF6N15O8 — CID 162187295

About (2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid

(2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid (PubChem CID 162187295) has the molecular formula C87H109BBr2ClF6N15O8 and a molecular weight of 1812.99 g/mol. Its IUPAC name is (2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid
• PubChem CID: 162187295
• Molecular Formula: C87H109BBr2ClF6N15O8
• Molecular Weight: 1812.99 g/mol
• Exact Mass: 1809.66
• IUPAC Name: (2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid
• SMILES: Clc1ncncc1Br.N[C@@H](CCN(CCCCc1ccc2c(n1)CCCC2)C1CC(F)(F)C1)C(=O)O.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)CCCC2)C1CC(F)(F)C1)Nc1ncncc1-c1ccccc1.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)CCCC2)C1CC(F)(F)C1)Nc1ncncc1Br.OB(O)c1ccccc1
• InChI: InChI=1S/C31H37F2N5O2.C25H32BrF2N5O2.C21H31F2N3O2.C6H7BO2.C4H2BrClN2/c32-31(33)18-25(19-31)38(16-7-6-11-24-14-13-23-10-4-5-12-27(23)36-24)17-15-28(30(39)40)37-29-26(20-34-21-35-29)22-8-2-1-3-9-22;26-20-15-29-16-30-23(20)32-22(24(34)35)10-12-33(19-13-25(27,28)14-19)11-4-3-6-18-9-8-17-5-1-2-7-21(17)31-18;22-21(23)13-17(14-21)26(12-10-18(24)20(27)28)11-4-3-6-16-9-8-15-5-1-2-7-19(15)25-16;8-7(9)6-4-2-1-3-5-6;5-3-1-7-2-8-4(3)6/h1-3,8-9,13-14,20-21,25,28H,4-7,10-12,15-19H2,(H,39,40)(H,34,35,37);8-9,15-16,19,22H,1-7,10-14H2,(H,34,35)(H,29,30,32);8-9,17-18H,1-7,10-14,24H2,(H,27,28);1-5,8-9H;1-2H/t28-;22-;18-;;/m000../s1
• InChIKey: ZPVCRILRJDTUHI-UMZFEZETSA-N
• XLogP: 15.13
• TPSA: 328.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.99
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid?

The IUPAC name of (2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid (CID 162187295) is (2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid.

What is the SMILES notation for (2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid?

The canonical SMILES for (2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid is Clc1ncncc1Br.N[C@@H](CCN(CCCCc1ccc2c(n1)CCCC2)C1CC(F)(F)C1)C(=O)O.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)CCCC2)C1CC(F)(F)C1)Nc1ncncc1-c1ccccc1.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)CCCC2)C1CC(F)(F)C1)Nc1ncncc1Br.OB(O)c1ccccc1.

What is the InChIKey of (2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid?

The InChIKey is ZPVCRILRJDTUHI-UMZFEZETSA-N. The full InChI is InChI=1S/C31H37F2N5O2.C25H32BrF2N5O2.C21H31F2N3O2.C6H7BO2.C4H2BrClN2/c32-31(33)18-25(19-31)38(16-7-6-11-24-14-13-23-10-4-5-12-27(23)36-24)17-15-28(30(39)40)37-29-26(20-34-21-35-29)22-8-2-1-3-9-22;26-20-15-29-16-30-23(20)32-22(24(34)35)10-12-33(19-13-25(27,28)14-19)11-4-3-6-18-9-8-17-5-1-2-7-21(17)31-18;22-21(23)13-17(14-21)26(12-10-18(24)20(27)28)11-4-3-6-16-9-8-15-5-1-2-7-19(15)25-16;8-7(9)6-4-2-1-3-5-6;5-3-1-7-2-8-4(3)6/h1-3,8-9,13-14,20-21,25,28H,4-7,10-12,15-19H2,(H,39,40)(H,34,35,37);8-9,15-16,19,22H,1-7,10-14H2,(H,34,35)(H,29,30,32);8-9,17-18H,1-7,10-14,24H2,(H,27,28);1-5,8-9H;1-2H/t28-;22-;18-;;/m000../s1.

What are the key properties of (2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid?

(2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid has a molecular weight of 1812.99 g/mol, XLogP of 15.13, 36 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;5-bromo-4-chloropyrimidine;(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2S)-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid;phenylboronic acid is sourced from PubChem (CID 162187295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).