3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid

C27H35Cl2N5O6 — CID 170612802

IUPAC3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid
SMILESCCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(NC(=O)NCC2CN(CC(C)(C)C(=O)O)CCO2)c1
InChIInChI=1S/C27H35Cl2N5O6/c1-4-22(40-24-21(29)11-18(28)13-31-24)23(35)30-12-17-6-5-7-19(10-17)33-26(38)32-14-20-15-34(8-9-39-20)16-27(2,3)25(36)37/h5-7,10-11,13,20,22H,4,8-9,12,14-16H2,1-3H3,(H,30,35)(H,36,37)(H2,32,33,38)
InChIKeyGTVJIRGTKCUJBG-UHFFFAOYSA-N
MW596.51 g/mol
LogP3.80
Rot. Bonds12

About 3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid

3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 170612802) has the molecular formula C27H35Cl2N5O6 and a molecular weight of 596.51 g/mol. Its IUPAC name is 3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid
PubChem CID170612802
Molecular FormulaC27H35Cl2N5O6
Molecular Weight596.51 g/mol
Exact Mass595.20
IUPAC Name3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid
SMILESCCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(NC(=O)NCC2CN(CC(C)(C)C(=O)O)CCO2)c1
InChIInChI=1S/C27H35Cl2N5O6/c1-4-22(40-24-21(29)11-18(28)13-31-24)23(35)30-12-17-6-5-7-19(10-17)33-26(38)32-14-20-15-34(8-9-39-20)16-27(2,3)25(36)37/h5-7,10-11,13,20,22H,4,8-9,12,14-16H2,1-3H3,(H,30,35)(H,36,37)(H2,32,33,38)
InChIKeyGTVJIRGTKCUJBG-UHFFFAOYSA-N
XLogP3.80
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.51
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(hydroxyamino)phenyl]methyl]butanamide;[4-(3-methoxy-3-oxopropyl)morpholin-2-yl]methylazanide;yttrium
CID 170612792
3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid
CID 170612650
3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid
CID 170612784
[6-(2-carboxy-2-methylpropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]azanide;yttrium
CID 170612743
2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid
CID 170612638
1-[3-(aminomethyl)phenyl]-3-[(4-ethylmorpholin-2-yl)methyl]urea
CID 114400875
2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 71230209
1-[(4-benzylmorpholin-2-yl)methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 56519340
2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-[6-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]butanamide
CID 170612726
1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554413
1-[(4-benzylmorpholin-2-yl)methyl]-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]urea
CID 60600735
N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide
CID 170612628

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid (CID 170612802) is 3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid is CCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(NC(=O)NCC2CN(CC(C)(C)C(=O)O)CCO2)c1.
What is the InChIKey of 3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid?
The InChIKey is GTVJIRGTKCUJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N5O6/c1-4-22(40-24-21(29)11-18(28)13-31-24)23(35)30-12-17-6-5-7-19(10-17)33-26(38)32-14-20-15-34(8-9-39-20)16-27(2,3)25(36)37/h5-7,10-11,13,20,22H,4,8-9,12,14-16H2,1-3H3,(H,30,35)(H,36,37)(H2,32,33,38).
What are the key properties of 3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid?
3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 596.51 g/mol, XLogP of 3.80, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 170612802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).