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

C54H74N8O6 — CID 146431553

IUPAC(2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid
SMILESCC(C)Oc1ncccc1[C@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCC(CC(C)Oc2ncccc2[C@@H](C(=O)O)N2CC[C@@H](CCCCCc4ccc5c(n4)NCCC5)C2)C3)C1
InChIInChI=1S/C54H74N8O6/c1-36(2)67-51-45(18-11-27-56-51)47(53(63)64)61-29-24-38(34-61)13-7-5-9-17-44-23-21-42-32-40(33-58-50(42)60-44)31-37(3)68-52-46(19-12-28-57-52)48(54(65)66)62-30-25-39(35-62)14-6-4-8-16-43-22-20-41-15-10-26-55-49(41)59-43/h11-12,18-23,27-28,36-40,47-48H,4-10,13-17,24-26,29-35H2,1-3H3,(H,55,59)(H,58,60)(H,63,64)(H,65,66)/t37?,38-,39-,40?,47-,48+/m1/s1
InChIKeyFDEZFZFWTOMELH-FVEHSWJCSA-N
MW931.24 g/mol
LogP9.36
Rot. Bonds24

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

(2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid (PubChem CID 146431553) has the molecular formula C54H74N8O6 and a molecular weight of 931.24 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid
PubChem CID146431553
Molecular FormulaC54H74N8O6
Molecular Weight931.24 g/mol
Exact Mass930.57
IUPAC Name(2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid
SMILESCC(C)Oc1ncccc1[C@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCC(CC(C)Oc2ncccc2[C@@H](C(=O)O)N2CC[C@@H](CCCCCc4ccc5c(n4)NCCC5)C2)C3)C1
InChIInChI=1S/C54H74N8O6/c1-36(2)67-51-45(18-11-27-56-51)47(53(63)64)61-29-24-38(34-61)13-7-5-9-17-44-23-21-42-32-40(33-58-50(42)60-44)31-37(3)68-52-46(19-12-28-57-52)48(54(65)66)62-30-25-39(35-62)14-6-4-8-16-43-22-20-41-15-10-26-55-49(41)59-43/h11-12,18-23,27-28,36-40,47-48H,4-10,13-17,24-26,29-35H2,1-3H3,(H,55,59)(H,58,60)(H,63,64)(H,65,66)/t37?,38-,39-,40?,47-,48+/m1/s1
InChIKeyFDEZFZFWTOMELH-FVEHSWJCSA-N
XLogP9.36
TPSA175.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.24
LogP ≤ 59.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid?
The IUPAC name of (2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid (CID 146431553) is (2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid.
What is the SMILES notation for (2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid?
The canonical SMILES for (2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid is CC(C)Oc1ncccc1[C@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCC(CC(C)Oc2ncccc2[C@@H](C(=O)O)N2CC[C@@H](CCCCCc4ccc5c(n4)NCCC5)C2)C3)C1.
What is the InChIKey of (2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid?
The InChIKey is FDEZFZFWTOMELH-FVEHSWJCSA-N. The full InChI is InChI=1S/C54H74N8O6/c1-36(2)67-51-45(18-11-27-56-51)47(53(63)64)61-29-24-38(34-61)13-7-5-9-17-44-23-21-42-32-40(33-58-50(42)60-44)31-37(3)68-52-46(19-12-28-57-52)48(54(65)66)62-30-25-39(35-62)14-6-4-8-16-43-22-20-41-15-10-26-55-49(41)59-43/h11-12,18-23,27-28,36-40,47-48H,4-10,13-17,24-26,29-35H2,1-3H3,(H,55,59)(H,58,60)(H,63,64)(H,65,66)/t37?,38-,39-,40?,47-,48+/m1/s1.
What are the key properties of (2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid?
(2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid has a molecular weight of 931.24 g/mol, XLogP of 9.36, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-3-[5-[6-[2-[[3-[(S)-carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-2-pyridinyl]oxy]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]pyrrolidin-1-yl]-2-(2-propan-2-yloxy-3-pyridinyl)acetic acid is sourced from PubChem (CID 146431553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).