(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

C33H41F2N3O3 — CID 159091987

IUPAC(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
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)Cc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C33H41F2N3O3/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/h1-3,8-9,13-16,23,27,32H,4-7,10-12,17-22,24H2,(H,39,40)/t27-/m1/s1
InChIKeyYOOCZIPOARZOQJ-HHHXNRCGSA-N
MW565.71 g/mol
LogP6.26
Rot. Bonds17

About (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

(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 (PubChem CID 159091987) has the molecular formula C33H41F2N3O3 and a molecular weight of 565.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159091987
Molecular FormulaC33H41F2N3O3
Molecular Weight565.71 g/mol
Exact Mass565.31
IUPAC Name(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
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)Cc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C33H41F2N3O3/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/h1-3,8-9,13-16,23,27,32H,4-7,10-12,17-22,24H2,(H,39,40)/t27-/m1/s1
InChIKeyYOOCZIPOARZOQJ-HHHXNRCGSA-N
XLogP6.26
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 159091987) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)CCCC2)CCOCC(F)F)Cc1ccc(-c2ccccc2)cn1.
What is the InChIKey of (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?
The InChIKey is YOOCZIPOARZOQJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H41F2N3O3/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/h1-3,8-9,13-16,23,27,32H,4-7,10-12,17-22,24H2,(H,39,40)/t27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 565.71 g/mol, XLogP of 6.26, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159091987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).