(2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid

C59H76F2N6O8 — CID 155376560

IUPAC(2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid
SMILESO=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCO1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCC(N2CCCc4ccc(CCCCCO[C@@H]5CCN([C@@H](C(=O)O)c6cc(F)ccc6[C@H]6CCCCO6)C5)nc42)C3)C1
InChIInChI=1S/C59H76F2N6O8/c60-41-18-22-48(52-14-5-8-31-74-52)50(34-41)54(58(68)69)65-27-24-46(37-65)73-30-7-2-4-13-44-20-16-39-11-9-26-67(57(39)64-44)45-33-40-17-21-43(63-56(40)62-36-45)12-3-1-6-29-72-47-25-28-66(38-47)55(59(70)71)51-35-42(61)19-23-49(51)53-15-10-32-75-53/h16-23,34-35,45-47,52-55H,1-15,24-33,36-38H2,(H,62,63)(H,68,69)(H,70,71)/t45?,46-,47-,52-,53+,54-,55+/m1/s1
InChIKeyAQUZWSGMOPMFQO-QIOAAJNDSA-N
MW1035.29 g/mol
LogP9.90
Rot. Bonds23

About (2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid

(2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid (PubChem CID 155376560) has the molecular formula C59H76F2N6O8 and a molecular weight of 1035.29 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid
PubChem CID155376560
Molecular FormulaC59H76F2N6O8
Molecular Weight1035.29 g/mol
Exact Mass1034.57
IUPAC Name(2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid
SMILESO=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCO1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCC(N2CCCc4ccc(CCCCCO[C@@H]5CCN([C@@H](C(=O)O)c6cc(F)ccc6[C@H]6CCCCO6)C5)nc42)C3)C1
InChIInChI=1S/C59H76F2N6O8/c60-41-18-22-48(52-14-5-8-31-74-52)50(34-41)54(58(68)69)65-27-24-46(37-65)73-30-7-2-4-13-44-20-16-39-11-9-26-67(57(39)64-44)45-33-40-17-21-43(63-56(40)62-36-45)12-3-1-6-29-72-47-25-28-66(38-47)55(59(70)71)51-35-42(61)19-23-49(51)53-15-10-32-75-53/h16-23,34-35,45-47,52-55H,1-15,24-33,36-38H2,(H,62,63)(H,68,69)(H,70,71)/t45?,46-,47-,52-,53+,54-,55+/m1/s1
InChIKeyAQUZWSGMOPMFQO-QIOAAJNDSA-N
XLogP9.90
TPSA159.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.29
LogP ≤ 59.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid?
The IUPAC name of (2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid (CID 155376560) is (2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid.
What is the SMILES notation for (2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid?
The canonical SMILES for (2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid is O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCO1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCC(N2CCCc4ccc(CCCCCO[C@@H]5CCN([C@@H](C(=O)O)c6cc(F)ccc6[C@H]6CCCCO6)C5)nc42)C3)C1.
What is the InChIKey of (2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid?
The InChIKey is AQUZWSGMOPMFQO-QIOAAJNDSA-N. The full InChI is InChI=1S/C59H76F2N6O8/c60-41-18-22-48(52-14-5-8-31-74-52)50(34-41)54(58(68)69)65-27-24-46(37-65)73-30-7-2-4-13-44-20-16-39-11-9-26-67(57(39)64-44)45-33-40-17-21-43(63-56(40)62-36-45)12-3-1-6-29-72-47-25-28-66(38-47)55(59(70)71)51-35-42(61)19-23-49(51)53-15-10-32-75-53/h16-23,34-35,45-47,52-55H,1-15,24-33,36-38H2,(H,62,63)(H,68,69)(H,70,71)/t45?,46-,47-,52-,53+,54-,55+/m1/s1.
What are the key properties of (2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid?
(2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid has a molecular weight of 1035.29 g/mol, XLogP of 9.90, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-3-[5-[8-[7-[5-[(3R)-1-[(S)-carboxy-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]methyl]pyrrolidin-3-yl]oxypentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 155376560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).