2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C37H41ClN4O6 — CID 167160497

IUPAC2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3ccc(CNC(C)(CO)C(=O)O)c(OC)n3)c2Cl)ccc1C1NCCN1C
InChIInChI=1S/C37H41ClN4O6/c1-37(21-43,36(44)45)40-20-23-12-16-32(41-35(23)47-4)48-30-15-14-26-25(8-6-9-27(26)30)28-10-5-7-24(33(28)38)22-11-13-29(31(19-22)46-3)34-39-17-18-42(34)2/h5-13,16,19,30,34,39-40,43H,14-15,17-18,20-21H2,1-4H3,(H,44,45)/t30-,34?,37?/m0/s1
InChIKeyLVHIBLHTIKNRKU-KGDJVWHBSA-N
MW673.21 g/mol
LogP5.61
Rot. Bonds12

About 2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 167160497) has the molecular formula C37H41ClN4O6 and a molecular weight of 673.21 g/mol. Its IUPAC name is 2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID167160497
Molecular FormulaC37H41ClN4O6
Molecular Weight673.21 g/mol
Exact Mass672.27
IUPAC Name2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3ccc(CNC(C)(CO)C(=O)O)c(OC)n3)c2Cl)ccc1C1NCCN1C
InChIInChI=1S/C37H41ClN4O6/c1-37(21-43,36(44)45)40-20-23-12-16-32(41-35(23)47-4)48-30-15-14-26-25(8-6-9-27(26)30)28-10-5-7-24(33(28)38)22-11-13-29(31(19-22)46-3)34-39-17-18-42(34)2/h5-13,16,19,30,34,39-40,43H,14-15,17-18,20-21H2,1-4H3,(H,44,45)/t30-,34?,37?/m0/s1
InChIKeyLVHIBLHTIKNRKU-KGDJVWHBSA-N
XLogP5.61
TPSA125.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.21
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-[[(1S)-4-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methoxyphenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166802864
4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
CID 167160179
2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-(4-sulfamoylphenyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166802925
(2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 159773050
(2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 159059285
(2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-fluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166686192
2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166802723
(2S)-2-[[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-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 142460047
2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 174995088
2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 138616681
(2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid
CID 158969554
2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 175133553

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 167160497) is 2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is COc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3ccc(CNC(C)(CO)C(=O)O)c(OC)n3)c2Cl)ccc1C1NCCN1C.
What is the InChIKey of 2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is LVHIBLHTIKNRKU-KGDJVWHBSA-N. The full InChI is InChI=1S/C37H41ClN4O6/c1-37(21-43,36(44)45)40-20-23-12-16-32(41-35(23)47-4)48-30-15-14-26-25(8-6-9-27(26)30)28-10-5-7-24(33(28)38)22-11-13-29(31(19-22)46-3)34-39-17-18-42(34)2/h5-13,16,19,30,34,39-40,43H,14-15,17-18,20-21H2,1-4H3,(H,44,45)/t30-,34?,37?/m0/s1.
What are the key properties of 2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 673.21 g/mol, XLogP of 5.61, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-(1-methylimidazolidin-2-yl)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 167160497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).