(2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

C55H70F4N8O5 — CID 146564534

IUPAC(2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
SMILESCC(Cc1cnc(C2CC2)c([C@H](C(=O)O)N2CC[C@@H](C(F)(F)CCCCc3ccc4c(n3)NCCC4)C2)c1)OCc1ncccc1[C@@H](C(=O)O)N1CC[C@@H](C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C55H70F4N8O5/c1-35(72-34-46-44(13-8-24-60-46)48(52(68)69)66-27-20-40(32-66)54(56,57)22-4-2-11-42-18-16-38-9-6-25-61-50(38)64-42)29-36-30-45(47(63-31-36)37-14-15-37)49(53(70)71)67-28-21-41(33-67)55(58,59)23-5-3-12-43-19-17-39-10-7-26-62-51(39)65-43/h8,13,16-19,24,30-31,35,37,40-41,48-49H,2-7,9-12,14-15,20-23,25-29,32-34H2,1H3,(H,61,64)(H,62,65)(H,68,69)(H,70,71)/t35?,40-,41-,48+,49-/m1/s1
InChIKeyLFEPKBHSNQDIIX-RAEIRWMWSA-N
MW999.21 g/mol
LogP10.00
Rot. Bonds24

About (2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

(2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146564534) has the molecular formula C55H70F4N8O5 and a molecular weight of 999.21 g/mol. Its IUPAC name is (2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
PubChem CID146564534
Molecular FormulaC55H70F4N8O5
Molecular Weight999.21 g/mol
Exact Mass998.54
IUPAC Name(2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
SMILESCC(Cc1cnc(C2CC2)c([C@H](C(=O)O)N2CC[C@@H](C(F)(F)CCCCc3ccc4c(n3)NCCC4)C2)c1)OCc1ncccc1[C@@H](C(=O)O)N1CC[C@@H](C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C55H70F4N8O5/c1-35(72-34-46-44(13-8-24-60-46)48(52(68)69)66-27-20-40(32-66)54(56,57)22-4-2-11-42-18-16-38-9-6-25-61-50(38)64-42)29-36-30-45(47(63-31-36)37-14-15-37)49(53(70)71)67-28-21-41(33-67)55(58,59)23-5-3-12-43-19-17-39-10-7-26-62-51(39)65-43/h8,13,16-19,24,30-31,35,37,40-41,48-49H,2-7,9-12,14-15,20-23,25-29,32-34H2,1H3,(H,61,64)(H,62,65)(H,68,69)(H,70,71)/t35?,40-,41-,48+,49-/m1/s1
InChIKeyLFEPKBHSNQDIIX-RAEIRWMWSA-N
XLogP10.00
TPSA165.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.21
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 146564534) is (2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is CC(Cc1cnc(C2CC2)c([C@H](C(=O)O)N2CC[C@@H](C(F)(F)CCCCc3ccc4c(n3)NCCC4)C2)c1)OCc1ncccc1[C@@H](C(=O)O)N1CC[C@@H](C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is LFEPKBHSNQDIIX-RAEIRWMWSA-N. The full InChI is InChI=1S/C55H70F4N8O5/c1-35(72-34-46-44(13-8-24-60-46)48(52(68)69)66-27-20-40(32-66)54(56,57)22-4-2-11-42-18-16-38-9-6-25-61-50(38)64-42)29-36-30-45(47(63-31-36)37-14-15-37)49(53(70)71)67-28-21-41(33-67)55(58,59)23-5-3-12-43-19-17-39-10-7-26-62-51(39)65-43/h8,13,16-19,24,30-31,35,37,40-41,48-49H,2-7,9-12,14-15,20-23,25-29,32-34H2,1H3,(H,61,64)(H,62,65)(H,68,69)(H,70,71)/t35?,40-,41-,48+,49-/m1/s1.
What are the key properties of (2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?
(2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 999.21 g/mol, XLogP of 10.00, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[1-[5-[(R)-carboxy-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-6-cyclopropyl-3-pyridinyl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146564534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).