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

C91H119BBr2F7N11O11 — CID 159091985

IUPAC(2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid
SMILESFc1ccc(Br)cn1.N[C@@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)C(=O)O.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)Cc1ccc(-c2ccccc2)cn1.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)Nc1ccc(Br)cn1.OB(O)c1ccccc1
InChIInChI=1S/C33H41F2N3O3.C26H35BrF2N4O3.C21H33F2N3O3.C6H7BO2.C5H3BrFN/c34-32(35)24-41-21-20-38(18-7-6-11-29-15-13-26-10-4-5-12-31(26)37-29)19-17-27(33(39)40)22-30-16-14-28(23-36-30)25-8-2-1-3-9-25;27-20-9-11-25(30-17-20)32-23(26(34)35)12-14-33(15-16-36-18-24(28)29)13-4-3-6-21-10-8-19-5-1-2-7-22(19)31-21;22-20(23)15-29-14-13-26(12-10-18(24)21(27)28)11-4-3-6-17-9-8-16-5-1-2-7-19(16)25-17;8-7(9)6-4-2-1-3-5-6;6-4-1-2-5(7)8-3-4/h1-3,8-9,13-16,23,27,32H,4-7,10-12,17-22,24H2,(H,39,40);8-11,17,23-24H,1-7,12-16,18H2,(H,30,32)(H,34,35);8-9,18,20H,1-7,10-15,24H2,(H,27,28);1-5,8-9H;1-3H/t27-;23-;18-;;/m100../s1
InChIKeyKCEHUZBQNCPKJF-BAOPRHRPSA-N
MW1846.62 g/mol
LogP15.26
Rot. Bonds48

About (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid (PubChem CID 159091985) has the molecular formula C91H119BBr2F7N11O11 and a molecular weight of 1846.62 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid
PubChem CID159091985
Molecular FormulaC91H119BBr2F7N11O11
Molecular Weight1846.62 g/mol
Exact Mass1843.74
IUPAC Name(2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid
SMILESFc1ccc(Br)cn1.N[C@@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)C(=O)O.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)Cc1ccc(-c2ccccc2)cn1.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)Nc1ccc(Br)cn1.OB(O)c1ccccc1
InChIInChI=1S/C33H41F2N3O3.C26H35BrF2N4O3.C21H33F2N3O3.C6H7BO2.C5H3BrFN/c34-32(35)24-41-21-20-38(18-7-6-11-29-15-13-26-10-4-5-12-31(26)37-29)19-17-27(33(39)40)22-30-16-14-28(23-36-30)25-8-2-1-3-9-25;27-20-9-11-25(30-17-20)32-23(26(34)35)12-14-33(15-16-36-18-24(28)29)13-4-3-6-21-10-8-19-5-1-2-7-22(19)31-21;22-20(23)15-29-14-13-26(12-10-18(24)21(27)28)11-4-3-6-17-9-8-16-5-1-2-7-19(16)25-17;8-7(9)6-4-2-1-3-5-6;6-4-1-2-5(7)8-3-4/h1-3,8-9,13-16,23,27,32H,4-7,10-12,17-22,24H2,(H,39,40);8-11,17,23-24H,1-7,12-16,18H2,(H,30,32)(H,34,35);8-9,18,20H,1-7,10-15,24H2,(H,27,28);1-5,8-9H;1-3H/t27-;23-;18-;;/m100../s1
InChIKeyKCEHUZBQNCPKJF-BAOPRHRPSA-N
XLogP15.26
TPSA305.16 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds48
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001846.62
LogP ≤ 515.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

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'}

Analyze (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid (CID 159091985) is (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid is Fc1ccc(Br)cn1.N[C@@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)C(=O)O.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)Cc1ccc(-c2ccccc2)cn1.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)CCCC2)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-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid?
The InChIKey is KCEHUZBQNCPKJF-BAOPRHRPSA-N. The full InChI is InChI=1S/C33H41F2N3O3.C26H35BrF2N4O3.C21H33F2N3O3.C6H7BO2.C5H3BrFN/c34-32(35)24-41-21-20-38(18-7-6-11-29-15-13-26-10-4-5-12-31(26)37-29)19-17-27(33(39)40)22-30-16-14-28(23-36-30)25-8-2-1-3-9-25;27-20-9-11-25(30-17-20)32-23(26(34)35)12-14-33(15-16-36-18-24(28)29)13-4-3-6-21-10-8-19-5-1-2-7-22(19)31-21;22-20(23)15-29-14-13-26(12-10-18(24)21(27)28)11-4-3-6-17-9-8-16-5-1-2-7-19(16)25-17;8-7(9)6-4-2-1-3-5-6;6-4-1-2-5(7)8-3-4/h1-3,8-9,13-16,23,27,32H,4-7,10-12,17-22,24H2,(H,39,40);8-11,17,23-24H,1-7,12-16,18H2,(H,30,32)(H,34,35);8-9,18,20H,1-7,10-15,24H2,(H,27,28);1-5,8-9H;1-3H/t27-;23-;18-;;/m100../s1.
What are the key properties of (2S)-2-amino-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-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-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid has a molecular weight of 1846.62 g/mol, XLogP of 15.26, 48 rotatable bonds, 7 hydrogen bond donors, and 19 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-tetrahydroquinolin-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-tetrahydroquinolin-2-yl)butyl]amino]butanoic acid;(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid;phenylboronic acid is sourced from PubChem (CID 159091985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).