(2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid

C48H60N6O4 — CID 142418870

IUPAC(2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid
SMILESO=C(OC1CNc2nc(CCCCCC3CN([C@@H](C(=O)O)c4ccccc4)C3)ccc2C1)[C@H](c1ccccc1)N1CC(CCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C48H60N6O4/c55-47(56)43(36-16-7-3-8-17-36)53-30-34(31-53)14-5-1-12-22-41-26-24-39-28-42(29-50-46(39)52-41)58-48(57)44(37-18-9-4-10-19-37)54-32-35(33-54)15-6-2-11-21-40-25-23-38-20-13-27-49-45(38)51-40/h3-4,7-10,16-19,23-26,34-35,42-44H,1-2,5-6,11-15,20-22,27-33H2,(H,49,51)(H,50,52)(H,55,56)/t42?,43-,44+/m1/s1
InChIKeyQSUPHNKSAAIQHL-KGZJDIOZSA-N
MW785.05 g/mol
LogP8.05
Rot. Bonds19

About (2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid

(2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid (PubChem CID 142418870) has the molecular formula C48H60N6O4 and a molecular weight of 785.05 g/mol. Its IUPAC name is (2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid
PubChem CID142418870
Molecular FormulaC48H60N6O4
Molecular Weight785.05 g/mol
Exact Mass784.47
IUPAC Name(2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid
SMILESO=C(OC1CNc2nc(CCCCCC3CN([C@@H](C(=O)O)c4ccccc4)C3)ccc2C1)[C@H](c1ccccc1)N1CC(CCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C48H60N6O4/c55-47(56)43(36-16-7-3-8-17-36)53-30-34(31-53)14-5-1-12-22-41-26-24-39-28-42(29-50-46(39)52-41)58-48(57)44(37-18-9-4-10-19-37)54-32-35(33-54)15-6-2-11-21-40-25-23-38-20-13-27-49-45(38)51-40/h3-4,7-10,16-19,23-26,34-35,42-44H,1-2,5-6,11-15,20-22,27-33H2,(H,49,51)(H,50,52)(H,55,56)/t42?,43-,44+/m1/s1
InChIKeyQSUPHNKSAAIQHL-KGZJDIOZSA-N
XLogP8.05
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.05
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
CID 146208964
(2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
CID 146208965
(2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
CID 146209203
(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 142419004
[(3R)-1-[(6-aminopyridin-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
CID 87395039
2-[3-[3-[3-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312403
2-(2-Ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid
CID 135312521
bis([(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate);bis(2,2,2-trifluoroacetate)
CID 141625650
(2R)-2-(2-ethyl-4-fluorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid
CID 142418889
(2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 142418901
Ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 142418905
(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 142418926

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid (CID 142418870) is (2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid is O=C(OC1CNc2nc(CCCCCC3CN([C@@H](C(=O)O)c4ccccc4)C3)ccc2C1)[C@H](c1ccccc1)N1CC(CCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid?
The InChIKey is QSUPHNKSAAIQHL-KGZJDIOZSA-N. The full InChI is InChI=1S/C48H60N6O4/c55-47(56)43(36-16-7-3-8-17-36)53-30-34(31-53)14-5-1-12-22-41-26-24-39-28-42(29-50-46(39)52-41)58-48(57)44(37-18-9-4-10-19-37)54-32-35(33-54)15-6-2-11-21-40-25-23-38-20-13-27-49-45(38)51-40/h3-4,7-10,16-19,23-26,34-35,42-44H,1-2,5-6,11-15,20-22,27-33H2,(H,49,51)(H,50,52)(H,55,56)/t42?,43-,44+/m1/s1.
What are the key properties of (2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid?
(2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid has a molecular weight of 785.05 g/mol, XLogP of 8.05, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-2-[3-[5-[6-[(2S)-2-phenyl-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]azetidin-1-yl]acetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentyl]azetidin-1-yl]acetic acid is sourced from PubChem (CID 142418870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).