(2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid

C55H69FN6O8 — CID 163743387

IUPAC(2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid
SMILESCC1CN([C@@H](C(=O)O)c2ccccc2OC2CC2C2CCc3ccc(CCCCO[C@H]4CN([C@H](C(=O)O)c5ccccc5OC5CC5)C[C@H]4F)nc3N2)C[C@@H]1OCCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C55H69FN6O8/c1-34-30-61(32-48(34)67-27-8-6-12-37-21-18-35-11-10-26-57-52(35)58-37)50(54(63)64)41-15-3-5-17-46(41)70-47-29-42(47)44-25-20-36-19-22-38(59-53(36)60-44)13-7-9-28-68-49-33-62(31-43(49)56)51(55(65)66)40-14-2-4-16-45(40)69-39-23-24-39/h2-5,14-19,21-22,34,39,42-44,47-51H,6-13,20,23-33H2,1H3,(H,57,58)(H,59,60)(H,63,64)(H,65,66)/t34?,42?,43-,44?,47?,48+,49+,50-,51+/m1/s1
InChIKeyLJSFSPFVVDXFFJ-MYRPAKKYSA-N
MW961.19 g/mol
LogP8.24
Rot. Bonds23

About (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid

(2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid (PubChem CID 163743387) has the molecular formula C55H69FN6O8 and a molecular weight of 961.19 g/mol. Its IUPAC name is (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid
PubChem CID163743387
Molecular FormulaC55H69FN6O8
Molecular Weight961.19 g/mol
Exact Mass960.52
IUPAC Name(2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid
SMILESCC1CN([C@@H](C(=O)O)c2ccccc2OC2CC2C2CCc3ccc(CCCCO[C@H]4CN([C@H](C(=O)O)c5ccccc5OC5CC5)C[C@H]4F)nc3N2)C[C@@H]1OCCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C55H69FN6O8/c1-34-30-61(32-48(34)67-27-8-6-12-37-21-18-35-11-10-26-57-52(35)58-37)50(54(63)64)41-15-3-5-17-46(41)70-47-29-42(47)44-25-20-36-19-22-38(59-53(36)60-44)13-7-9-28-68-49-33-62(31-43(49)56)51(55(65)66)40-14-2-4-16-45(40)69-39-23-24-39/h2-5,14-19,21-22,34,39,42-44,47-51H,6-13,20,23-33H2,1H3,(H,57,58)(H,59,60)(H,63,64)(H,65,66)/t34?,42?,43-,44?,47?,48+,49+,50-,51+/m1/s1
InChIKeyLJSFSPFVVDXFFJ-MYRPAKKYSA-N
XLogP8.24
TPSA167.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.19
LogP ≤ 58.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid?
The IUPAC name of (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid (CID 163743387) is (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid is CC1CN([C@@H](C(=O)O)c2ccccc2OC2CC2C2CCc3ccc(CCCCO[C@H]4CN([C@H](C(=O)O)c5ccccc5OC5CC5)C[C@H]4F)nc3N2)C[C@@H]1OCCCCc1ccc2c(n1)NCCC2.
What is the InChIKey of (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid?
The InChIKey is LJSFSPFVVDXFFJ-MYRPAKKYSA-N. The full InChI is InChI=1S/C55H69FN6O8/c1-34-30-61(32-48(34)67-27-8-6-12-37-21-18-35-11-10-26-57-52(35)58-37)50(54(63)64)41-15-3-5-17-46(41)70-47-29-42(47)44-25-20-36-19-22-38(59-53(36)60-44)13-7-9-28-68-49-33-62(31-43(49)56)51(55(65)66)40-14-2-4-16-45(40)69-39-23-24-39/h2-5,14-19,21-22,34,39,42-44,47-51H,6-13,20,23-33H2,1H3,(H,57,58)(H,59,60)(H,63,64)(H,65,66)/t34?,42?,43-,44?,47?,48+,49+,50-,51+/m1/s1.
What are the key properties of (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid?
(2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid has a molecular weight of 961.19 g/mol, XLogP of 8.24, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(4R)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]phenoxy]cyclopropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid is sourced from PubChem (CID 163743387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).