3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid

C24H27Cl2N5O6 — CID 73155332

IUPAC3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid
SMILESCOCCN/C(=N/CC(NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NC#N
InChIInChI=1S/C24H27Cl2N5O6/c1-37-8-7-28-24(30-13-27)29-12-19(23(35)36)31-22(34)21-17(25)9-14(10-18(21)26)5-6-20(33)15-3-2-4-16(32)11-15/h2-4,9-11,19-20,32-33H,5-8,12H2,1H3,(H,31,34)(H,35,36)(H2,28,29,30)
InChIKeyRDHUEQLTCNTUHE-UHFFFAOYSA-N
MW552.42 g/mol
LogP2.21
Rot. Bonds12

About 3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid

3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid (PubChem CID 73155332) has the molecular formula C24H27Cl2N5O6 and a molecular weight of 552.42 g/mol. Its IUPAC name is 3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid
PubChem CID73155332
Molecular FormulaC24H27Cl2N5O6
Molecular Weight552.42 g/mol
Exact Mass551.13
IUPAC Name3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid
SMILESCOCCN/C(=N/CC(NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NC#N
InChIInChI=1S/C24H27Cl2N5O6/c1-37-8-7-28-24(30-13-27)29-12-19(23(35)36)31-22(34)21-17(25)9-14(10-18(21)26)5-6-20(33)15-3-2-4-16(32)11-15/h2-4,9-11,19-20,32-33H,5-8,12H2,1H3,(H,31,34)(H,35,36)(H2,28,29,30)
InChIKeyRDHUEQLTCNTUHE-UHFFFAOYSA-N
XLogP2.21
TPSA176.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.42
LogP ≤ 52.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid
CID 88568096
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid
CID 11965430
(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 11591756
(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 162069453
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 109491751
(2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68819977
2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid
CID 175047292
1-benzhydryl-3-(2-methoxyethyl)urea
CID 108867401
2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 120702084
(2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 129142141
2-[(2,3-dichlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480081
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 110942185

Frequently Asked Questions

What is the IUPAC name of 3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid (CID 73155332) is 3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid is COCCN/C(=N/CC(NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NC#N.
What is the InChIKey of 3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid?
The InChIKey is RDHUEQLTCNTUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O6/c1-37-8-7-28-24(30-13-27)29-12-19(23(35)36)31-22(34)21-17(25)9-14(10-18(21)26)5-6-20(33)15-3-2-4-16(32)11-15/h2-4,9-11,19-20,32-33H,5-8,12H2,1H3,(H,31,34)(H,35,36)(H2,28,29,30).
What are the key properties of 3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid?
3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid has a molecular weight of 552.42 g/mol, XLogP of 2.21, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 73155332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).