bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate)

C68H56Cl4N16O14 — CID 139181925

IUPACbis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate)
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)OCc5ccccc5)n4)n3)n2)n1.COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)OCc5ccccc5)n4)n3)n2)n1.ClCCl.ClCCl
InChIInChI=1S/2C33H26N8O7.2CH2Cl2/c2*1-47-32(45)24-14-8-17-27(37-24)40-30(43)22-12-6-15-25(35-22)38-29(42)21-11-5-16-26(34-21)39-31(44)23-13-7-18-28(36-23)41-33(46)48-19-20-9-3-2-4-10-20;2*2-1-3/h2*2-18H,19H2,1H3,(H,34,39,44)(H,35,38,42)(H,36,41,46)(H,37,40,43);2*1H2
InChIKeyVFLTUNIYWLOTNB-UHFFFAOYSA-N
MW1463.11 g/mol
LogP11.96
Rot. Bonds20

About bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate)

bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate) (PubChem CID 139181925) has the molecular formula C68H56Cl4N16O14 and a molecular weight of 1463.11 g/mol. Its IUPAC name is bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate).

Molecular Properties

Compound Namebis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate)
PubChem CID139181925
Molecular FormulaC68H56Cl4N16O14
Molecular Weight1463.11 g/mol
Exact Mass1460.29
IUPAC Namebis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate)
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)OCc5ccccc5)n4)n3)n2)n1.COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)OCc5ccccc5)n4)n3)n2)n1.ClCCl.ClCCl
InChIInChI=1S/2C33H26N8O7.2CH2Cl2/c2*1-47-32(45)24-14-8-17-27(37-24)40-30(43)22-12-6-15-25(35-22)38-29(42)21-11-5-16-26(34-21)39-31(44)23-13-7-18-28(36-23)41-33(46)48-19-20-9-3-2-4-10-20;2*2-1-3/h2*2-18H,19H2,1H3,(H,34,39,44)(H,35,38,42)(H,36,41,46)(H,37,40,43);2*1H2
InChIKeyVFLTUNIYWLOTNB-UHFFFAOYSA-N
XLogP11.96
TPSA406.98 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001463.11
LogP ≤ 511.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate) with MolForge

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Related Compounds

Ethyl 6-({6-[6-(ethoxycarbonyl)pyridine-2-amido]pyridin-2-YL}carbamoyl)pyridine-2-carboxylate
CID 5023417
Methyl 6-({6-[6-(methoxycarbonyl)pyridine-2-amido]pyridin-2-YL}carbamoyl)pyridine-2-carboxylate
CID 3969909
Methanol;methyl 6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate
CID 139042833
Methyl 6-[[6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate
CID 139123612
22-H2O.cif
CID 139123616
Methyl 6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carboxylate
CID 139181922
benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
CID 139181926
benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
CID 139190817
Methyl 6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate
CID 168336452
6-acetamidopyridine-2-carboxylic acid;6-aminopyridine-2-carboxylic acid;ethyl 6-aminopyridine-2-carboxylate;N-(6-methyl-2-pyridinyl)acetamide;dihydrochloride
CID 157563801
Methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate
CID 11251650
1-N,3-N-bis[6-[(6-acetamido-2-pyridinyl)methoxymethyl]-2-pyridinyl]benzene-1,3-dicarboxamide
CID 16087531

Frequently Asked Questions

What is the IUPAC name of bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate)?
The IUPAC name of bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate) (CID 139181925) is bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate).
What is the SMILES notation for bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate)?
The canonical SMILES for bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate) is COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)OCc5ccccc5)n4)n3)n2)n1.COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)OCc5ccccc5)n4)n3)n2)n1.ClCCl.ClCCl.
What is the InChIKey of bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate)?
The InChIKey is VFLTUNIYWLOTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H26N8O7.2CH2Cl2/c2*1-47-32(45)24-14-8-17-27(37-24)40-30(43)22-12-6-15-25(35-22)38-29(42)21-11-5-16-26(34-21)39-31(44)23-13-7-18-28(36-23)41-33(46)48-19-20-9-3-2-4-10-20;2*2-1-3/h2*2-18H,19H2,1H3,(H,34,39,44)(H,35,38,42)(H,36,41,46)(H,37,40,43);2*1H2.
What are the key properties of bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate)?
bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate) has a molecular weight of 1463.11 g/mol, XLogP of 11.96, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate) is sourced from PubChem (CID 139181925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).