methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate

C40H31N9O9 — CID 139123613

IUPACmethyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)OCc6ccccc6)n5)n4)n3)n2)c1O
InChIInChI=1S/C40H31N9O9/c1-57-39(55)24-12-5-13-25(34(24)50)45-35(51)26-14-6-18-30(41-26)46-36(52)27-15-7-19-31(42-27)47-37(53)28-16-8-20-32(43-28)48-38(54)29-17-9-21-33(44-29)49-40(56)58-22-23-10-3-2-4-11-23/h2-21,50H,22H2,1H3,(H,45,51)(H,41,46,52)(H,42,47,53)(H,43,48,54)(H,44,49,56)
InChIKeyMEJSZEIANCLSLH-UHFFFAOYSA-N
MW781.74 g/mol
LogP5.52
Rot. Bonds12

About methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate

methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate (PubChem CID 139123613) has the molecular formula C40H31N9O9 and a molecular weight of 781.74 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate
PubChem CID139123613
Molecular FormulaC40H31N9O9
Molecular Weight781.74 g/mol
Exact Mass781.22
IUPAC Namemethyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)OCc6ccccc6)n5)n4)n3)n2)c1O
InChIInChI=1S/C40H31N9O9/c1-57-39(55)24-12-5-13-25(34(24)50)45-35(51)26-14-6-18-30(41-26)46-36(52)27-15-7-19-31(42-27)47-37(53)28-16-8-20-32(43-28)48-38(54)29-17-9-21-33(44-29)49-40(56)58-22-23-10-3-2-4-11-23/h2-21,50H,22H2,1H3,(H,45,51)(H,41,46,52)(H,42,47,53)(H,43,48,54)(H,44,49,56)
InChIKeyMEJSZEIANCLSLH-UHFFFAOYSA-N
XLogP5.52
TPSA252.82 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500781.74
LogP ≤ 55.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

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
Methanol;methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate
CID 139123614
4-Decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
CID 11274589
4-Decoxy-6-[[6-[[4-decoxy-6-[[6-[[4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
CID 16154134
4-Decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
CID 101356517
4-Decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
CID 101356519
6-[[6-[[6-[[6-(Phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 101799329
Methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate
CID 101805775
Methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate
CID 108808528
Ethyl 4-[3-(2-hydroxy-3-methoxycarbonylanilino)quinoxalin-2-yl]piperazine-1-carboxylate
CID 136700004
Methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate
CID 139123615
Methyl 2-hydroxy-3-[[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate
CID 166277785

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate (CID 139123613) is methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)OCc6ccccc6)n5)n4)n3)n2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate?
The InChIKey is MEJSZEIANCLSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N9O9/c1-57-39(55)24-12-5-13-25(34(24)50)45-35(51)26-14-6-18-30(41-26)46-36(52)27-15-7-19-31(42-27)47-37(53)28-16-8-20-32(43-28)48-38(54)29-17-9-21-33(44-29)49-40(56)58-22-23-10-3-2-4-11-23/h2-21,50H,22H2,1H3,(H,45,51)(H,41,46,52)(H,42,47,53)(H,43,48,54)(H,44,49,56).
What are the key properties of methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate?
methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate has a molecular weight of 781.74 g/mol, XLogP of 5.52, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 139123613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).