4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid

C33H30ClN3O5 — CID 175236473

IUPAC4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
SMILESN#Cc1cncc(COc2cc(O[C@@H]3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CNCC(O)CC(=O)O)c1
InChIInChI=1S/C33H30ClN3O5/c34-29-12-24(18-37-19-25(38)13-33(39)40)31(41-20-22-11-21(15-35)16-36-17-22)14-32(29)42-30-10-9-27-26(7-4-8-28(27)30)23-5-2-1-3-6-23/h1-8,11-12,14,16-17,25,30,37-38H,9-10,13,18-20H2,(H,39,40)/t25?,30-/m1/s1
InChIKeyFMMOUBCQFOLVAC-BRUPJXTFSA-N
MW584.07 g/mol
LogP5.84
Rot. Bonds12

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

4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 175236473) has the molecular formula C33H30ClN3O5 and a molecular weight of 584.07 g/mol. Its IUPAC name is 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
PubChem CID175236473
Molecular FormulaC33H30ClN3O5
Molecular Weight584.07 g/mol
Exact Mass583.19
IUPAC Name4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
SMILESN#Cc1cncc(COc2cc(O[C@@H]3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CNCC(O)CC(=O)O)c1
InChIInChI=1S/C33H30ClN3O5/c34-29-12-24(18-37-19-25(38)13-33(39)40)31(41-20-22-11-21(15-35)16-36-17-22)14-32(29)42-30-10-9-27-26(7-4-8-28(27)30)23-5-2-1-3-6-23/h1-8,11-12,14,16-17,25,30,37-38H,9-10,13,18-20H2,(H,39,40)/t25?,30-/m1/s1
InChIKeyFMMOUBCQFOLVAC-BRUPJXTFSA-N
XLogP5.84
TPSA124.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.07
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 175236545
2-[[4-[[(1S)-4-[(1S)-1-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 174163678
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165159
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 145431520
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165109
5-[[4-chloro-5-[[(1S)-4-(3-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 161260644
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(cyclopenten-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165140
5-[[2-(azetidin-1-ylmethyl)-4-chloro-5-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 134164887
2-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 145431379
4-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 135360943
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165008
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158433498

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid (CID 175236473) is 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid is N#Cc1cncc(COc2cc(O[C@@H]3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CNCC(O)CC(=O)O)c1.
What is the InChIKey of 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is FMMOUBCQFOLVAC-BRUPJXTFSA-N. The full InChI is InChI=1S/C33H30ClN3O5/c34-29-12-24(18-37-19-25(38)13-33(39)40)31(41-20-22-11-21(15-35)16-36-17-22)14-32(29)42-30-10-9-27-26(7-4-8-28(27)30)23-5-2-1-3-6-23/h1-8,11-12,14,16-17,25,30,37-38H,9-10,13,18-20H2,(H,39,40)/t25?,30-/m1/s1.
What are the key properties of 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid?
4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 584.07 g/mol, XLogP of 5.84, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175236473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).