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

C41H33N9O9 — CID 139042834

IUPACmethyl 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
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)OCc6ccccc6)n5)n4)n3)n2)c1OC
InChIInChI=1S/C41H33N9O9/c1-57-35-25(40(55)58-2)13-6-14-26(35)46-36(51)27-15-7-19-31(42-27)47-37(52)28-16-8-20-32(43-28)48-38(53)29-17-9-21-33(44-29)49-39(54)30-18-10-22-34(45-30)50-41(56)59-23-24-11-4-3-5-12-24/h3-22H,23H2,1-2H3,(H,46,51)(H,42,47,52)(H,43,48,53)(H,44,49,54)(H,45,50,56)
InChIKeyXRUSTFQKCRMWSD-UHFFFAOYSA-N
MW795.77 g/mol
LogP5.82
Rot. Bonds13

About 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

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 (PubChem CID 139042834) has the molecular formula C41H33N9O9 and a molecular weight of 795.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID139042834
Molecular FormulaC41H33N9O9
Molecular Weight795.77 g/mol
Exact Mass795.24
IUPAC Namemethyl 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
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)OCc6ccccc6)n5)n4)n3)n2)c1OC
InChIInChI=1S/C41H33N9O9/c1-57-35-25(40(55)58-2)13-6-14-26(35)46-36(51)27-15-7-19-31(42-27)47-37(52)28-16-8-20-32(43-28)48-38(53)29-17-9-21-33(44-29)49-39(54)30-18-10-22-34(45-30)50-41(56)59-23-24-11-4-3-5-12-24/h3-22H,23H2,1-2H3,(H,46,51)(H,42,47,52)(H,43,48,53)(H,44,49,54)(H,45,50,56)
InChIKeyXRUSTFQKCRMWSD-UHFFFAOYSA-N
XLogP5.82
TPSA241.82 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.77
LogP ≤ 55.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate
CID 139037309
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
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
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
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
methyl 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoate
CID 87055616
6-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[[6-[[(2R)-1-[[6-[[(2R)-1-(3-carbamoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5-methoxy-2-pyridinyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5-methoxy-2-pyridinyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide
CID 122591469
6-[[(2R)-2-[[5-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-methoxybenzoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[3-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide
CID 122591470
6-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[[6-[[(2R)-1-[[6-[[(2R)-1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-5-methoxy-2-pyridinyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methoxypyridine-2-carboxamide
CID 122591475
N-[(2R)-5-carbamimidamido-1-[3-[[(2R)-5-carbamimidamido-1-[3-[[(2R)-5-carbamimidamido-1-[3-[[(2R)-5-carbamimidamido-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-N'-[(2R)-5-carbamimidamido-1-[[6-[[(2R)-5-carbamimidamido-1-[[6-[[(2R)-5-carbamimidamido-1-[[6-[[(2R)-5-carbamimidamido-1-[(6-carbamoyl-5-methoxy-2-pyridinyl)amino]-1-oxopentan-2-yl]carbamoyl]-5-methoxy-2-pyridinyl]amino]-1-oxopentan-2-yl]carbamoyl]-5-methoxy-2-pyridinyl]amino]-1-oxopentan-2-yl]carbamoyl]-5-methoxy-2-pyridinyl]amino]-1-oxopentan-2-yl]decanediamide
CID 122591476
6-[[2-[[5-[(2-aminoacetyl)amino]-2-methoxybenzoyl]amino]acetyl]amino]-N-[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]pyridine-2-carboxamide
CID 123817388
methyl 3-[[1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methoxybenzoate
CID 129237814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)OCc6ccccc6)n5)n4)n3)n2)c1OC.
What is the InChIKey of 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?
The InChIKey is XRUSTFQKCRMWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N9O9/c1-57-35-25(40(55)58-2)13-6-14-26(35)46-36(51)27-15-7-19-31(42-27)47-37(52)28-16-8-20-32(43-28)48-38(53)29-17-9-21-33(44-29)49-39(54)30-18-10-22-34(45-30)50-41(56)59-23-24-11-4-3-5-12-24/h3-22H,23H2,1-2H3,(H,46,51)(H,42,47,52)(H,43,48,53)(H,44,49,54)(H,45,50,56).
What are the key properties of 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?
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 has a molecular weight of 795.77 g/mol, XLogP of 5.82, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139042834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).