methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate

C48H45N7O9 — CID 102049910

IUPACmethyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc(C(=O)NCCN(CCNC(=O)c3ccc(-c4cncc(C(=O)OC)c4)cc3)CCNC(=O)c3ccc(-c4cncc(C(=O)OC)c4)cc3)cc2)c1
InChIInChI=1S/C48H45N7O9/c1-62-46(59)40-22-37(25-49-28-40)31-4-10-34(11-5-31)43(56)52-16-19-55(20-17-53-44(57)35-12-6-32(7-13-35)38-23-41(29-50-26-38)47(60)63-2)21-18-54-45(58)36-14-8-33(9-15-36)39-24-42(30-51-27-39)48(61)64-3/h4-15,22-30H,16-21H2,1-3H3,(H,52,56)(H,53,57)(H,54,58)
InChIKeyQOZLMXMEBSPDNG-UHFFFAOYSA-N
MW863.93 g/mol
LogP5.12
Rot. Bonds18

About methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate

methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate (PubChem CID 102049910) has the molecular formula C48H45N7O9 and a molecular weight of 863.93 g/mol. Its IUPAC name is methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate
PubChem CID102049910
Molecular FormulaC48H45N7O9
Molecular Weight863.93 g/mol
Exact Mass863.33
IUPAC Namemethyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc(C(=O)NCCN(CCNC(=O)c3ccc(-c4cncc(C(=O)OC)c4)cc3)CCNC(=O)c3ccc(-c4cncc(C(=O)OC)c4)cc3)cc2)c1
InChIInChI=1S/C48H45N7O9/c1-62-46(59)40-22-37(25-49-28-40)31-4-10-34(11-5-31)43(56)52-16-19-55(20-17-53-44(57)35-12-6-32(7-13-35)38-23-41(29-50-26-38)47(60)63-2)21-18-54-45(58)36-14-8-33(9-15-36)39-24-42(30-51-27-39)48(61)64-3/h4-15,22-30H,16-21H2,1-3H3,(H,52,56)(H,53,57)(H,54,58)
InChIKeyQOZLMXMEBSPDNG-UHFFFAOYSA-N
XLogP5.12
TPSA208.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.93
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate with MolForge

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Related Compounds

US10568876, Example 46
CID 130473828
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459600
methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459604
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
CID 5459606
US10125118, Example 368
CID 126644305
US10125118, Example 379
CID 126644359
US9828369, Example 12
CID 130446715
methyl 4-[(E,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459584
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-4-ylmethylamino)pent-2-enyl]benzoate
CID 5459595
methyl 4-[(E,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459596
US10568876, Example 99
CID 118917940
US10568876, Example 134
CID 130448741

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate (CID 102049910) is methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2ccc(C(=O)NCCN(CCNC(=O)c3ccc(-c4cncc(C(=O)OC)c4)cc3)CCNC(=O)c3ccc(-c4cncc(C(=O)OC)c4)cc3)cc2)c1.
What is the InChIKey of methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate?
The InChIKey is QOZLMXMEBSPDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N7O9/c1-62-46(59)40-22-37(25-49-28-40)31-4-10-34(11-5-31)43(56)52-16-19-55(20-17-53-44(57)35-12-6-32(7-13-35)38-23-41(29-50-26-38)47(60)63-2)21-18-54-45(58)36-14-8-33(9-15-36)39-24-42(30-51-27-39)48(61)64-3/h4-15,22-30H,16-21H2,1-3H3,(H,52,56)(H,53,57)(H,54,58).
What are the key properties of methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate?
methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate has a molecular weight of 863.93 g/mol, XLogP of 5.12, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-[bis[2-[[4-(5-methoxycarbonyl-3-pyridinyl)benzoyl]amino]ethyl]amino]ethylcarbamoyl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 102049910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).