(2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid

C28H37N3O3 — CID 159229232

IUPAC(2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1cccnc1C1CCC1)N1CC[C@@H](OCCCC[C@@H]2CCc3cccnc3C2)C1
InChIInChI=1S/C28H37N3O3/c32-28(33)27(24-10-5-15-30-26(24)22-7-3-8-22)31-16-13-23(19-31)34-17-2-1-6-20-11-12-21-9-4-14-29-25(21)18-20/h4-5,9-10,14-15,20,22-23,27H,1-3,6-8,11-13,16-19H2,(H,32,33)/t20-,23-,27+/m1/s1
InChIKeyKSRJIGVPEZZKTK-LXHIVTORSA-N
MW463.62 g/mol
LogP4.94
Rot. Bonds10

About (2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 159229232) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID159229232
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name(2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1cccnc1C1CCC1)N1CC[C@@H](OCCCC[C@@H]2CCc3cccnc3C2)C1
InChIInChI=1S/C28H37N3O3/c32-28(33)27(24-10-5-15-30-26(24)22-7-3-8-22)31-16-13-23(19-31)34-17-2-1-6-20-11-12-21-9-4-14-29-25(21)18-20/h4-5,9-10,14-15,20,22-23,27H,1-3,6-8,11-13,16-19H2,(H,32,33)/t20-,23-,27+/m1/s1
InChIKeyKSRJIGVPEZZKTK-LXHIVTORSA-N
XLogP4.94
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.94
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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Related Compounds

(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 20672357
3-Cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 21180647
(2R)-3-cyclobutyl-2-[3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 70246965
(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 142021124
2-(2-Cyclopropyl-3-pyridinyl)-2-[3-(1-fluoro-5-pyridin-2-ylpentyl)pyrrolidin-1-yl]acetic acid
CID 153564724
2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 159278075
2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 161444049
2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 162002709
CID 174093006
CID 174093006
2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 175128723
(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 157996087
(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 158454270

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid (CID 159229232) is (2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1cccnc1C1CCC1)N1CC[C@@H](OCCCC[C@@H]2CCc3cccnc3C2)C1.
What is the InChIKey of (2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is KSRJIGVPEZZKTK-LXHIVTORSA-N. The full InChI is InChI=1S/C28H37N3O3/c32-28(33)27(24-10-5-15-30-26(24)22-7-3-8-22)31-16-13-23(19-31)34-17-2-1-6-20-11-12-21-9-4-14-29-25(21)18-20/h4-5,9-10,14-15,20,22-23,27H,1-3,6-8,11-13,16-19H2,(H,32,33)/t20-,23-,27+/m1/s1.
What are the key properties of (2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 463.62 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159229232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).