2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C33H29ClFN3O5 — CID 134164870

IUPAC2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCC(CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1)C(=O)O
InChIInChI=1S/C33H29ClFN3O5/c1-33(19-39,32(40)41)38-17-22-12-27(34)31(13-30(22)42-18-21-11-20(14-36)15-37-16-21)43-29-10-9-24-23(6-4-7-26(24)29)25-5-2-3-8-28(25)35/h2-8,11-13,15-16,29,38-39H,9-10,17-19H2,1H3,(H,40,41)/t29-,33?/m0/s1
InChIKeyPPGHYEFOXBEOLW-WXTKOERCSA-N
MW602.06 g/mol
LogP5.98
Rot. Bonds11

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 134164870) has the molecular formula C33H29ClFN3O5 and a molecular weight of 602.06 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID134164870
Molecular FormulaC33H29ClFN3O5
Molecular Weight602.06 g/mol
Exact Mass601.18
IUPAC Name2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCC(CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1)C(=O)O
InChIInChI=1S/C33H29ClFN3O5/c1-33(19-39,32(40)41)38-17-22-12-27(34)31(13-30(22)42-18-21-11-20(14-36)15-37-16-21)43-29-10-9-24-23(6-4-7-26(24)29)25-5-2-3-8-28(25)35/h2-8,11-13,15-16,29,38-39H,9-10,17-19H2,1H3,(H,40,41)/t29-,33?/m0/s1
InChIKeyPPGHYEFOXBEOLW-WXTKOERCSA-N
XLogP5.98
TPSA124.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.06
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 134164870) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CC(CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1)C(=O)O.
What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is PPGHYEFOXBEOLW-WXTKOERCSA-N. The full InChI is InChI=1S/C33H29ClFN3O5/c1-33(19-39,32(40)41)38-17-22-12-27(34)31(13-30(22)42-18-21-11-20(14-36)15-37-16-21)43-29-10-9-24-23(6-4-7-26(24)29)25-5-2-3-8-28(25)35/h2-8,11-13,15-16,29,38-39H,9-10,17-19H2,1H3,(H,40,41)/t29-,33?/m0/s1.
What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 602.06 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 134164870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).