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

C56H71FN6O9 — CID 146431512

IUPAC(2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-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](c1cc(F)ccc1C1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCC(COc2cc(CCCCO[C@@H]4CCN([C@@H](C(=O)O)c5ccccc5OC5CC5)C4)nc4c2CCCN4)C3)C1
InChIInChI=1S/C56H71FN6O9/c57-38-16-20-44(48-14-8-28-70-48)47(30-38)52(56(66)67)63-25-22-43(34-63)68-26-5-3-9-39-17-15-37-29-36(32-59-53(37)60-39)35-71-50-31-40(61-54-46(50)12-7-23-58-54)10-4-6-27-69-42-21-24-62(33-42)51(55(64)65)45-11-1-2-13-49(45)72-41-18-19-41/h1-2,11,13,15-17,20,30-31,36,41-43,48,51-52H,3-10,12,14,18-19,21-29,32-35H2,(H,58,61)(H,59,60)(H,64,65)(H,66,67)/t36?,42-,43-,48?,51-,52+/m1/s1
InChIKeyQBRATSLJAZWDLK-RQQXSMDISA-N
MW991.21 g/mol
LogP8.51
Rot. Bonds24

About (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-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-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid (PubChem CID 146431512) 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-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-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-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid
PubChem CID146431512
Molecular FormulaC56H71FN6O9
Molecular Weight991.21 g/mol
Exact Mass990.53
IUPAC Name(2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-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](c1cc(F)ccc1C1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCC(COc2cc(CCCCO[C@@H]4CCN([C@@H](C(=O)O)c5ccccc5OC5CC5)C4)nc4c2CCCN4)C3)C1
InChIInChI=1S/C56H71FN6O9/c57-38-16-20-44(48-14-8-28-70-48)47(30-38)52(56(66)67)63-25-22-43(34-63)68-26-5-3-9-39-17-15-37-29-36(32-59-53(37)60-39)35-71-50-31-40(61-54-46(50)12-7-23-58-54)10-4-6-27-69-42-21-24-62(33-42)51(55(64)65)45-11-1-2-13-49(45)72-41-18-19-41/h1-2,11,13,15-17,20,30-31,36,41-43,48,51-52H,3-10,12,14,18-19,21-29,32-35H2,(H,58,61)(H,59,60)(H,64,65)(H,66,67)/t36?,42-,43-,48?,51-,52+/m1/s1
InChIKeyQBRATSLJAZWDLK-RQQXSMDISA-N
XLogP8.51
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 ≤ 58.51
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-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-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-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-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-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid (CID 146431512) is (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-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-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-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-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-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](c1cc(F)ccc1C1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCC(COc2cc(CCCCO[C@@H]4CCN([C@@H](C(=O)O)c5ccccc5OC5CC5)C4)nc4c2CCCN4)C3)C1.
What is the InChIKey of (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]methoxy]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid?
The InChIKey is QBRATSLJAZWDLK-RQQXSMDISA-N. The full InChI is InChI=1S/C56H71FN6O9/c57-38-16-20-44(48-14-8-28-70-48)47(30-38)52(56(66)67)63-25-22-43(34-63)68-26-5-3-9-39-17-15-37-29-36(32-59-53(37)60-39)35-71-50-31-40(61-54-46(50)12-7-23-58-54)10-4-6-27-69-42-21-24-62(33-42)51(55(64)65)45-11-1-2-13-49(45)72-41-18-19-41/h1-2,11,13,15-17,20,30-31,36,41-43,48,51-52H,3-10,12,14,18-19,21-29,32-35H2,(H,58,61)(H,59,60)(H,64,65)(H,66,67)/t36?,42-,43-,48?,51-,52+/m1/s1.
What are the key properties of (2R)-2-[(3R)-3-[4-[4-[[7-[4-[(3R)-1-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-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-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-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 8.51, 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-[(S)-carboxy-[5-fluoro-2-(oxolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-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 146431512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).