4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid

C43H58FN5O11 — CID 142310642

IUPAC4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN)C(=O)NCCOCCOCCOCCOc1cc2c(cc1Oc1ccc(-c3ccc(C(=O)O)cc3)c(F)c1)[C@@](C)(CC(N)=O)NCC2
InChIInChI=1S/C43H58FN5O11/c1-42(2,3)60-41(54)49-35(6-5-14-45)39(51)47-16-17-55-18-19-56-20-21-57-22-23-58-36-24-30-13-15-48-43(4,27-38(46)50)33(30)26-37(36)59-31-11-12-32(34(44)25-31)28-7-9-29(10-8-28)40(52)53/h7-12,24-26,35,48H,5-6,13-23,27,45H2,1-4H3,(H2,46,50)(H,47,51)(H,49,54)(H,52,53)/t35-,43+/m0/s1
InChIKeyCZZDICGMACSCKX-NDRYZEJLSA-N
MW839.96 g/mol
LogP4.40
Rot. Bonds24

About 4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid

4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid (PubChem CID 142310642) has the molecular formula C43H58FN5O11 and a molecular weight of 839.96 g/mol. Its IUPAC name is 4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
PubChem CID142310642
Molecular FormulaC43H58FN5O11
Molecular Weight839.96 g/mol
Exact Mass839.41
IUPAC Name4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN)C(=O)NCCOCCOCCOCCOc1cc2c(cc1Oc1ccc(-c3ccc(C(=O)O)cc3)c(F)c1)[C@@](C)(CC(N)=O)NCC2
InChIInChI=1S/C43H58FN5O11/c1-42(2,3)60-41(54)49-35(6-5-14-45)39(51)47-16-17-55-18-19-56-20-21-57-22-23-58-36-24-30-13-15-48-43(4,27-38(46)50)33(30)26-37(36)59-31-11-12-32(34(44)25-31)28-7-9-29(10-8-28)40(52)53/h7-12,24-26,35,48H,5-6,13-23,27,45H2,1-4H3,(H2,46,50)(H,47,51)(H,49,54)(H,52,53)/t35-,43+/m0/s1
InChIKeyCZZDICGMACSCKX-NDRYZEJLSA-N
XLogP4.40
TPSA232.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.96
LogP ≤ 54.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?
The IUPAC name of 4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid (CID 142310642) is 4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?
The canonical SMILES for 4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid is CC(C)(C)OC(=O)N[C@@H](CCCN)C(=O)NCCOCCOCCOCCOc1cc2c(cc1Oc1ccc(-c3ccc(C(=O)O)cc3)c(F)c1)[C@@](C)(CC(N)=O)NCC2.
What is the InChIKey of 4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?
The InChIKey is CZZDICGMACSCKX-NDRYZEJLSA-N. The full InChI is InChI=1S/C43H58FN5O11/c1-42(2,3)60-41(54)49-35(6-5-14-45)39(51)47-16-17-55-18-19-56-20-21-57-22-23-58-36-24-30-13-15-48-43(4,27-38(46)50)33(30)26-37(36)59-31-11-12-32(34(44)25-31)28-7-9-29(10-8-28)40(52)53/h7-12,24-26,35,48H,5-6,13-23,27,45H2,1-4H3,(H2,46,50)(H,47,51)(H,49,54)(H,52,53)/t35-,43+/m0/s1.
What are the key properties of 4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?
4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid has a molecular weight of 839.96 g/mol, XLogP of 4.40, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-6-[2-[2-[2-[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-(2-amino-2-oxoethyl)-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid is sourced from PubChem (CID 142310642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).