(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

C42H61FN8O10 — CID 156666094

IUPAC(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCCCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1
InChIInChI=1S/C42H61FN8O10/c1-2-5-39(52)44-13-18-56-24-25-60-31-35-30-50(48-47-35)17-19-57-20-21-58-22-23-59-26-27-61-38-11-9-33(28-36(38)43)37(29-40(53)54)51-16-15-49(42(51)55)14-4-7-34-10-8-32-6-3-12-45-41(32)46-34/h8-11,28,30,37H,2-7,12-27,29,31H2,1H3,(H,44,52)(H,45,46)(H,53,54)/t37-/m0/s1
InChIKeyUPNHUUCWORSCKA-QNGWXLTQSA-N
MW856.99 g/mol
LogP3.63
Rot. Bonds31

About (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 156666094) has the molecular formula C42H61FN8O10 and a molecular weight of 856.99 g/mol. Its IUPAC name is (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
PubChem CID156666094
Molecular FormulaC42H61FN8O10
Molecular Weight856.99 g/mol
Exact Mass856.45
IUPAC Name(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCCCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1
InChIInChI=1S/C42H61FN8O10/c1-2-5-39(52)44-13-18-56-24-25-60-31-35-30-50(48-47-35)17-19-57-20-21-58-22-23-59-26-27-61-38-11-9-33(28-36(38)43)37(29-40(53)54)51-16-15-49(42(51)55)14-4-7-34-10-8-32-6-3-12-45-41(32)46-34/h8-11,28,30,37H,2-7,12-27,29,31H2,1H3,(H,44,52)(H,45,46)(H,53,54)/t37-/m0/s1
InChIKeyUPNHUUCWORSCKA-QNGWXLTQSA-N
XLogP3.63
TPSA200.96 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.99
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid with MolForge

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Related Compounds

(S)-3-(3-Fluoro-4-methoxy-phenyl)-3-{2-oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-imidazolidin-1-yl}-propionic acid
CID 11134241
3-(4-Ethoxy-3-fluoro-phenyl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 10346321
3-(4-Ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
CID 9804768
(3S)-3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
CID 10162287
ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate
CID 10994521
tert-butyl N-[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 25174753
(3S)-3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
CID 53970925
(3R)-3-(4-ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
CID 54028340
3-(4-Ethoxy-3-fluorophenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
CID 57315626
tert-butyl N-[(2S)-4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 57708421
[4-Oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
CID 68744988
6-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 76903095

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The IUPAC name of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 156666094) is (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is CCCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1.
What is the InChIKey of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is UPNHUUCWORSCKA-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H61FN8O10/c1-2-5-39(52)44-13-18-56-24-25-60-31-35-30-50(48-47-35)17-19-57-20-21-58-22-23-59-26-27-61-38-11-9-33(28-36(38)43)37(29-40(53)54)51-16-15-49(42(51)55)14-4-7-34-10-8-32-6-3-12-45-41(32)46-34/h8-11,28,30,37H,2-7,12-27,29,31H2,1H3,(H,44,52)(H,45,46)(H,53,54)/t37-/m0/s1.
What are the key properties of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 856.99 g/mol, XLogP of 3.63, 31 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-(butanoylamino)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 156666094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).