(2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(3R,4S)-3-fluoro-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

C54H66F2N6O8 — CID 146431809

IUPAC(2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(3R,4S)-3-fluoro-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
SMILESO=C(O)[C@H](c1ccccc1OC1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)NC(C2CC2Oc2ccccc2[C@H](C(=O)O)N2C[C@@H](F)[C@@H](OCCCCc4ccc5c(n4)NCCC5)C2)CC3)C1
InChIInChI=1S/C54H66F2N6O8/c55-41-29-61(49(53(63)64)38-13-1-3-15-44(38)69-37-22-23-37)31-47(41)68-27-8-6-12-36-21-18-34-19-24-43(60-52(34)59-36)40-28-46(40)70-45-16-4-2-14-39(45)50(54(65)66)62-30-42(56)48(32-62)67-26-7-5-11-35-20-17-33-10-9-25-57-51(33)58-35/h1-4,13-18,20-21,37,40-43,46-50H,5-12,19,22-32H2,(H,57,58)(H,59,60)(H,63,64)(H,65,66)/t40?,41-,42-,43?,46?,47+,48+,49+,50-/m1/s1
InChIKeyWDSMNLCEBUEODH-WCPFMVFHSA-N
MW965.15 g/mol
LogP7.95
Rot. Bonds23

About (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(3R,4S)-3-fluoro-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-[(3R,4S)-3-fluoro-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 146431809) has the molecular formula C54H66F2N6O8 and a molecular weight of 965.15 g/mol. Its IUPAC name is (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(3R,4S)-3-fluoro-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-[(3R,4S)-3-fluoro-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 CID146431809
Molecular FormulaC54H66F2N6O8
Molecular Weight965.15 g/mol
Exact Mass964.49
IUPAC Name(2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(3R,4S)-3-fluoro-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
SMILESO=C(O)[C@H](c1ccccc1OC1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)NC(C2CC2Oc2ccccc2[C@H](C(=O)O)N2C[C@@H](F)[C@@H](OCCCCc4ccc5c(n4)NCCC5)C2)CC3)C1
InChIInChI=1S/C54H66F2N6O8/c55-41-29-61(49(53(63)64)38-13-1-3-15-44(38)69-37-22-23-37)31-47(41)68-27-8-6-12-36-21-18-34-19-24-43(60-52(34)59-36)40-28-46(40)70-45-16-4-2-14-39(45)50(54(65)66)62-30-42(56)48(32-62)67-26-7-5-11-35-20-17-33-10-9-25-57-51(33)58-35/h1-4,13-18,20-21,37,40-43,46-50H,5-12,19,22-32H2,(H,57,58)(H,59,60)(H,63,64)(H,65,66)/t40?,41-,42-,43?,46?,47+,48+,49+,50-/m1/s1
InChIKeyWDSMNLCEBUEODH-WCPFMVFHSA-N
XLogP7.95
TPSA167.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.15
LogP ≤ 57.95
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-[(3R,4S)-3-fluoro-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-[(3R,4S)-3-fluoro-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-[(3R,4S)-3-fluoro-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 146431809) is (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(3R,4S)-3-fluoro-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-[(3R,4S)-3-fluoro-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-[(3R,4S)-3-fluoro-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 O=C(O)[C@H](c1ccccc1OC1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)NC(C2CC2Oc2ccccc2[C@H](C(=O)O)N2C[C@@H](F)[C@@H](OCCCCc4ccc5c(n4)NCCC5)C2)CC3)C1.
What is the InChIKey of (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(3R,4S)-3-fluoro-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 WDSMNLCEBUEODH-WCPFMVFHSA-N. The full InChI is InChI=1S/C54H66F2N6O8/c55-41-29-61(49(53(63)64)38-13-1-3-15-44(38)69-37-22-23-37)31-47(41)68-27-8-6-12-36-21-18-34-19-24-43(60-52(34)59-36)40-28-46(40)70-45-16-4-2-14-39(45)50(54(65)66)62-30-42(56)48(32-62)67-26-7-5-11-35-20-17-33-10-9-25-57-51(33)58-35/h1-4,13-18,20-21,37,40-43,46-50H,5-12,19,22-32H2,(H,57,58)(H,59,60)(H,63,64)(H,65,66)/t40?,41-,42-,43?,46?,47+,48+,49+,50-/m1/s1.
What are the key properties of (2S)-2-[(3S,4R)-3-[4-[7-[2-[2-[(R)-carboxy-[(3R,4S)-3-fluoro-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-[(3R,4S)-3-fluoro-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 965.15 g/mol, XLogP of 7.95, 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-[(3R,4S)-3-fluoro-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 146431809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).