5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid

C35H35ClFN3O6 — CID 134165080

IUPAC5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid
SMILESNCCCC[C@H](NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C35H35ClFN3O6/c36-28-15-22(19-40-30(35(43)44)10-3-4-13-38)32(45-20-21-14-23(34(41)42)18-39-17-21)16-33(28)46-31-12-11-25-24(7-5-8-27(25)31)26-6-1-2-9-29(26)37/h1-2,5-9,14-18,30-31,40H,3-4,10-13,19-20,38H2,(H,41,42)(H,43,44)/t30-,31-/m0/s1
InChIKeyPQCHIBZFNOSKEW-CONSDPRKSA-N
MW648.13 g/mol
LogP6.56
Rot. Bonds15

About 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid

5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid (PubChem CID 134165080) has the molecular formula C35H35ClFN3O6 and a molecular weight of 648.13 g/mol. Its IUPAC name is 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid
PubChem CID134165080
Molecular FormulaC35H35ClFN3O6
Molecular Weight648.13 g/mol
Exact Mass647.22
IUPAC Name5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid
SMILESNCCCC[C@H](NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C35H35ClFN3O6/c36-28-15-22(19-40-30(35(43)44)10-3-4-13-38)32(45-20-21-14-23(34(41)42)18-39-17-21)16-33(28)46-31-12-11-25-24(7-5-8-27(25)31)26-6-1-2-9-29(26)37/h1-2,5-9,14-18,30-31,40H,3-4,10-13,19-20,38H2,(H,41,42)(H,43,44)/t30-,31-/m0/s1
InChIKeyPQCHIBZFNOSKEW-CONSDPRKSA-N
XLogP6.56
TPSA144.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.13
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid (CID 134165080) is 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid is NCCCC[C@H](NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid?
The InChIKey is PQCHIBZFNOSKEW-CONSDPRKSA-N. The full InChI is InChI=1S/C35H35ClFN3O6/c36-28-15-22(19-40-30(35(43)44)10-3-4-13-38)32(45-20-21-14-23(34(41)42)18-39-17-21)16-33(28)46-31-12-11-25-24(7-5-8-27(25)31)26-6-1-2-9-29(26)37/h1-2,5-9,14-18,30-31,40H,3-4,10-13,19-20,38H2,(H,41,42)(H,43,44)/t30-,31-/m0/s1.
What are the key properties of 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid?
5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid has a molecular weight of 648.13 g/mol, XLogP of 6.56, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[[(1S)-5-amino-1-carboxypentyl]amino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134165080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).