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

C36H37ClN4O6 — CID 166802864

IUPAC2-[[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
SMILESCOc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3ccc(CNC(C)(CO)C(=O)O)c(OC)n3)c2Cl)ccc1C1=NCCN1
InChIInChI=1S/C36H37ClN4O6/c1-36(20-42,35(43)44)40-19-22-11-15-31(41-34(22)46-3)47-29-14-13-25-24(7-5-8-26(25)29)27-9-4-6-23(32(27)37)21-10-12-28(30(18-21)45-2)33-38-16-17-39-33/h4-12,15,18,29,40,42H,13-14,16-17,19-20H2,1-3H3,(H,38,39)(H,43,44)/t29-,36?/m0/s1
InChIKeyZGVRRNNRVCTFTP-FIMWSPJOSA-N
MW657.17 g/mol
LogP5.43
Rot. Bonds12

About 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

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 (PubChem CID 166802864) has the molecular formula C36H37ClN4O6 and a molecular weight of 657.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID166802864
Molecular FormulaC36H37ClN4O6
Molecular Weight657.17 g/mol
Exact Mass656.24
IUPAC Name2-[[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
SMILESCOc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3ccc(CNC(C)(CO)C(=O)O)c(OC)n3)c2Cl)ccc1C1=NCCN1
InChIInChI=1S/C36H37ClN4O6/c1-36(20-42,35(43)44)40-19-22-11-15-31(41-34(22)46-3)47-29-14-13-25-24(7-5-8-26(25)29)27-9-4-6-23(32(27)37)21-10-12-28(30(18-21)45-2)33-38-16-17-39-33/h4-12,15,18,29,40,42H,13-14,16-17,19-20H2,1-3H3,(H,38,39)(H,43,44)/t29-,36?/m0/s1
InChIKeyZGVRRNNRVCTFTP-FIMWSPJOSA-N
XLogP5.43
TPSA134.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
(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-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
(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
(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
3-chloro-4-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-2-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methoxyphenyl]pyridine
CID 170696320
2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]methylamino]-2-methylpropanoic acid
CID 146297404
2-[[4-[[(1S)-4-[(1S)-1-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-chloro-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 167160054

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3ccc(CNC(C)(CO)C(=O)O)c(OC)n3)c2Cl)ccc1C1=NCCN1.
What is the InChIKey of 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?
The InChIKey is ZGVRRNNRVCTFTP-FIMWSPJOSA-N. The full InChI is InChI=1S/C36H37ClN4O6/c1-36(20-42,35(43)44)40-19-22-11-15-31(41-34(22)46-3)47-29-14-13-25-24(7-5-8-26(25)29)27-9-4-6-23(32(27)37)21-10-12-28(30(18-21)45-2)33-38-16-17-39-33/h4-12,15,18,29,40,42H,13-14,16-17,19-20H2,1-3H3,(H,38,39)(H,43,44)/t29-,36?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 657.17 g/mol, XLogP of 5.43, 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-[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 is sourced from PubChem (CID 166802864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).