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

C45H38N12O11 — CID 139123612

IUPACmethyl 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
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)c6cccc(NC(=O)OCc7ccccc7)n6)n5)n4)n3)n2)n1.O.O
InChIInChI=1S/C45H34N12O9.2H2O/c1-65-44(63)32-18-10-23-37(51-32)56-42(61)30-16-8-21-35(49-30)54-40(59)28-14-6-19-33(47-28)52-39(58)27-13-5-20-34(46-27)53-41(60)29-15-7-22-36(48-29)55-43(62)31-17-9-24-38(50-31)57-45(64)66-25-26-11-3-2-4-12-26;;/h2-24H,25H2,1H3,(H,46,53,60)(H,47,52,58)(H,48,55,62)(H,49,54,59)(H,50,57,64)(H,51,56,61);2*1H2
InChIKeyXGEKLXNVRBLEBF-UHFFFAOYSA-N
MW922.87 g/mol
LogP4.20
Rot. Bonds14

About 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

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 (PubChem CID 139123612) has the molecular formula C45H38N12O11 and a molecular weight of 922.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID139123612
Molecular FormulaC45H38N12O11
Molecular Weight922.87 g/mol
Exact Mass922.28
IUPAC Namemethyl 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
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)c6cccc(NC(=O)OCc7ccccc7)n6)n5)n4)n3)n2)n1.O.O
InChIInChI=1S/C45H34N12O9.2H2O/c1-65-44(63)32-18-10-23-37(51-32)56-42(61)30-16-8-21-35(49-30)54-40(59)28-14-6-19-33(47-28)52-39(58)27-13-5-20-34(46-27)53-41(60)29-15-7-22-36(48-29)55-43(62)31-17-9-24-38(50-31)57-45(64)66-25-26-11-3-2-4-12-26;;/h2-24H,25H2,1H3,(H,46,53,60)(H,47,52,58)(H,48,55,62)(H,49,54,59)(H,50,57,64)(H,51,56,61);2*1H2
InChIKeyXGEKLXNVRBLEBF-UHFFFAOYSA-N
XLogP4.20
TPSA350.47 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.87
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

Propan-2-YL 6-[(6-{6-[(propan-2-yloxy)carbonyl]pyridine-2-amido}pyridin-2-YL)carbamoyl]pyridine-2-carboxylate
CID 4684432
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
CID 158847348
CID 158847348
N-(cyclopropylmethyl)-6-propan-2-ylpyridin-2-amine;2,2-difluoro-2-methoxy-N-(6-propan-2-yl-2-pyridinyl)acetamide;N-ethyl-6-propan-2-ylpyridin-2-amine;2-methoxy-N-(6-propan-2-yl-2-pyridinyl)acetamide;bis(2-methyl-6-propan-2-ylpyridine);3-methyl-2-propan-2-ylpyridine;methyl 6-propan-2-ylpyridine-2-carboxylate;2-propan-2-ylpyridine;tetrakis(N-(6-propan-2-yl-2-pyridinyl)acetamide);N-(6-propan-2-yl-2-pyridinyl)cyclopropanecarboxamide
CID 161767955
Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate
CID 139037309
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 2-methoxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate
CID 139042834
22-H2O.cif
CID 139123616
Methyl 6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carboxylate
CID 139181922
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
benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
CID 139181926

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)c6cccc(NC(=O)OCc7ccccc7)n6)n5)n4)n3)n2)n1.O.O.
What is the InChIKey of 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?
The InChIKey is XGEKLXNVRBLEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N12O9.2H2O/c1-65-44(63)32-18-10-23-37(51-32)56-42(61)30-16-8-21-35(49-30)54-40(59)28-14-6-19-33(47-28)52-39(58)27-13-5-20-34(46-27)53-41(60)29-15-7-22-36(48-29)55-43(62)31-17-9-24-38(50-31)57-45(64)66-25-26-11-3-2-4-12-26;;/h2-24H,25H2,1H3,(H,46,53,60)(H,47,52,58)(H,48,55,62)(H,49,54,59)(H,50,57,64)(H,51,56,61);2*1H2.
What are the key properties of 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?
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 has a molecular weight of 922.87 g/mol, XLogP of 4.20, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139123612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).