(2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid

C56H71FN6O9 — CID 163565130

IUPAC(2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid
SMILESO=C(O)[C@@H](c1ccccc1OC1CC1)N1CC[C@@H](OCCCCc2cc(OCC3CCNc4nc(CCCCO[C@@H]5CCN([C@@H](C(=O)O)c6cc(F)ccc6C6CCCO6)C5)ccc43)c3c(n2)NCCC3)C1
InChIInChI=1S/C56H71FN6O9/c57-37-15-19-44(48-14-8-30-70-48)47(31-37)52(56(66)67)63-27-23-42(34-63)68-28-5-3-9-38-16-20-43-36(21-25-59-53(43)60-38)35-71-50-32-39(61-54-46(50)12-7-24-58-54)10-4-6-29-69-41-22-26-62(33-41)51(55(64)65)45-11-1-2-13-49(45)72-40-17-18-40/h1-2,11,13,15-16,19-20,31-32,36,40-42,48,51-52H,3-10,12,14,17-18,21-30,33-35H2,(H,58,61)(H,59,60)(H,64,65)(H,66,67)/t36?,41-,42-,48?,51-,52-/m1/s1
InChIKeyFUNQALVUPJIWQC-JMSIRTBDSA-N
MW991.21 g/mol
LogP8.82
Rot. Bonds24

About (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid

(2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid (PubChem CID 163565130) has the molecular formula C56H71FN6O9 and a molecular weight of 991.21 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid
PubChem CID163565130
Molecular FormulaC56H71FN6O9
Molecular Weight991.21 g/mol
Exact Mass990.53
IUPAC Name(2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid
SMILESO=C(O)[C@@H](c1ccccc1OC1CC1)N1CC[C@@H](OCCCCc2cc(OCC3CCNc4nc(CCCCO[C@@H]5CCN([C@@H](C(=O)O)c6cc(F)ccc6C6CCCO6)C5)ccc43)c3c(n2)NCCC3)C1
InChIInChI=1S/C56H71FN6O9/c57-37-15-19-44(48-14-8-30-70-48)47(31-37)52(56(66)67)63-27-23-42(34-63)68-28-5-3-9-38-16-20-43-36(21-25-59-53(43)60-38)35-71-50-32-39(61-54-46(50)12-7-24-58-54)10-4-6-29-69-41-22-26-62(33-41)51(55(64)65)45-11-1-2-13-49(45)72-40-17-18-40/h1-2,11,13,15-16,19-20,31-32,36,40-42,48,51-52H,3-10,12,14,17-18,21-30,33-35H2,(H,58,61)(H,59,60)(H,64,65)(H,66,67)/t36?,41-,42-,48?,51-,52-/m1/s1
InChIKeyFUNQALVUPJIWQC-JMSIRTBDSA-N
XLogP8.82
TPSA177.07 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.21
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid?
The IUPAC name of (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid (CID 163565130) is (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid.
What is the SMILES notation for (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid?
The canonical SMILES for (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid is O=C(O)[C@@H](c1ccccc1OC1CC1)N1CC[C@@H](OCCCCc2cc(OCC3CCNc4nc(CCCCO[C@@H]5CCN([C@@H](C(=O)O)c6cc(F)ccc6C6CCCO6)C5)ccc43)c3c(n2)NCCC3)C1.
What is the InChIKey of (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid?
The InChIKey is FUNQALVUPJIWQC-JMSIRTBDSA-N. The full InChI is InChI=1S/C56H71FN6O9/c57-37-15-19-44(48-14-8-30-70-48)47(31-37)52(56(66)67)63-27-23-42(34-63)68-28-5-3-9-38-16-20-43-36(21-25-59-53(43)60-38)35-71-50-32-39(61-54-46(50)12-7-24-58-54)10-4-6-29-69-41-22-26-62(33-41)51(55(64)65)45-11-1-2-13-49(45)72-40-17-18-40/h1-2,11,13,15-16,19-20,31-32,36,40-42,48,51-52H,3-10,12,14,17-18,21-30,33-35H2,(H,58,61)(H,59,60)(H,64,65)(H,66,67)/t36?,41-,42-,48?,51-,52-/m1/s1.
What are the key properties of (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid?
(2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid has a molecular weight of 991.21 g/mol, XLogP of 8.82, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(R)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid is sourced from PubChem (CID 163565130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).