3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid

C39H51ClN2O5 — CID 138617008

IUPAC3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid
SMILESCCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5(C)C)c4C)cccc32)c(Cl)cc1CN(CCC(=O)O)C(C)C
InChIInChI=1S/C39H51ClN2O5/c1-7-45-36-24-37(33(40)23-28(36)25-41(26(2)3)20-17-38(43)44)47-35-16-15-31-30(12-8-13-32(31)35)29-11-9-14-34(27(29)4)46-22-10-19-42-21-18-39(42,5)6/h8-9,11-14,23-24,26,35H,7,10,15-22,25H2,1-6H3,(H,43,44)/t35-/m0/s1
InChIKeyCIZBZQXXTVXOOC-DHUJRADRSA-N
MW663.30 g/mol
LogP8.72
Rot. Bonds16

About 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid

3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid (PubChem CID 138617008) has the molecular formula C39H51ClN2O5 and a molecular weight of 663.30 g/mol. Its IUPAC name is 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid
PubChem CID138617008
Molecular FormulaC39H51ClN2O5
Molecular Weight663.30 g/mol
Exact Mass662.35
IUPAC Name3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid
SMILESCCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5(C)C)c4C)cccc32)c(Cl)cc1CN(CCC(=O)O)C(C)C
InChIInChI=1S/C39H51ClN2O5/c1-7-45-36-24-37(33(40)23-28(36)25-41(26(2)3)20-17-38(43)44)47-35-16-15-31-30(12-8-13-32(31)35)29-11-9-14-34(27(29)4)46-22-10-19-42-21-18-39(42,5)6/h8-9,11-14,23-24,26,35H,7,10,15-22,25H2,1-6H3,(H,43,44)/t35-/m0/s1
InChIKeyCIZBZQXXTVXOOC-DHUJRADRSA-N
XLogP8.72
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.30
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid (CID 138617008) is 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid is CCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5(C)C)c4C)cccc32)c(Cl)cc1CN(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid?
The InChIKey is CIZBZQXXTVXOOC-DHUJRADRSA-N. The full InChI is InChI=1S/C39H51ClN2O5/c1-7-45-36-24-37(33(40)23-28(36)25-41(26(2)3)20-17-38(43)44)47-35-16-15-31-30(12-8-13-32(31)35)29-11-9-14-34(27(29)4)46-22-10-19-42-21-18-39(42,5)6/h8-9,11-14,23-24,26,35H,7,10,15-22,25H2,1-6H3,(H,43,44)/t35-/m0/s1.
What are the key properties of 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid?
3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid has a molecular weight of 663.30 g/mol, XLogP of 8.72, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 138617008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).