3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid

C37H38ClN5O6 — CID 129020982

IUPAC3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CN)C(=O)O)cc2Cl)cccc1-c1cccc(C(=O)N2CCOCC2)c1C
InChIInChI=1S/C37H38ClN5O6/c1-23-27(5-3-6-29(23)30-7-4-8-31(24(30)2)36(44)43-9-11-47-12-10-43)22-49-35-15-34(48-21-26-13-25(16-39)18-41-19-26)28(14-32(35)38)20-42-33(17-40)37(45)46/h3-8,13-15,18-19,33,42H,9-12,17,20-22,40H2,1-2H3,(H,45,46)
InChIKeyLQYGDNANBCLXDL-UHFFFAOYSA-N
MW684.19 g/mol
LogP5.02
Rot. Bonds13

About 3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid

3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid (PubChem CID 129020982) has the molecular formula C37H38ClN5O6 and a molecular weight of 684.19 g/mol. Its IUPAC name is 3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid
PubChem CID129020982
Molecular FormulaC37H38ClN5O6
Molecular Weight684.19 g/mol
Exact Mass683.25
IUPAC Name3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CN)C(=O)O)cc2Cl)cccc1-c1cccc(C(=O)N2CCOCC2)c1C
InChIInChI=1S/C37H38ClN5O6/c1-23-27(5-3-6-29(23)30-7-4-8-31(24(30)2)36(44)43-9-11-47-12-10-43)22-49-35-15-34(48-21-26-13-25(16-39)18-41-19-26)28(14-32(35)38)20-42-33(17-40)37(45)46/h3-8,13-15,18-19,33,42H,9-12,17,20-22,40H2,1-2H3,(H,45,46)
InChIKeyLQYGDNANBCLXDL-UHFFFAOYSA-N
XLogP5.02
TPSA160.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid
CID 134299019
(2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxybutanoic acid
CID 157477963
2-[[4-[[3-[3-[[4-acetyl-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 142298874
2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 167160289
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid
CID 118435048
2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid
CID 134299202
[2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium
CID 163607665
methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate
CID 134299047
(2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid
CID 157367598
3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 129031346
(2S)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
CID 142298861
(2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid
CID 135361195

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid (CID 129020982) is 3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CN)C(=O)O)cc2Cl)cccc1-c1cccc(C(=O)N2CCOCC2)c1C.
What is the InChIKey of 3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid?
The InChIKey is LQYGDNANBCLXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClN5O6/c1-23-27(5-3-6-29(23)30-7-4-8-31(24(30)2)36(44)43-9-11-47-12-10-43)22-49-35-15-34(48-21-26-13-25(16-39)18-41-19-26)28(14-32(35)38)20-42-33(17-40)37(45)46/h3-8,13-15,18-19,33,42H,9-12,17,20-22,40H2,1-2H3,(H,45,46).
What are the key properties of 3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid?
3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid has a molecular weight of 684.19 g/mol, XLogP of 5.02, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]phenyl]methoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 129020982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).