ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate

C54H60N10O12 — CID 134541137

IUPACethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cncc(N(CCN(CCN(c2cncc(C(=O)OCC)c2)c2ccnc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)CCN(c2cncc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)c1
InChIInChI=1S/C54H60N10O12/c1-7-71-49(65)37-21-43(32-55-27-37)61(17-19-63(42-13-14-60-48(26-42)54(70)76-12-6)45-23-39(29-57-34-45)51(67)73-9-3)15-16-62(44-22-38(28-56-33-44)50(66)72-8-2)18-20-64(46-24-40(30-58-35-46)52(68)74-10-4)47-25-41(31-59-36-47)53(69)75-11-5/h13-14,21-36H,7-12,15-20H2,1-6H3
InChIKeyZZAYMGMJFOGNQP-UHFFFAOYSA-N
MW1041.13 g/mol
LogP7.11
Rot. Bonds27

About ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate

ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate (PubChem CID 134541137) has the molecular formula C54H60N10O12 and a molecular weight of 1041.13 g/mol. Its IUPAC name is ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate
PubChem CID134541137
Molecular FormulaC54H60N10O12
Molecular Weight1041.13 g/mol
Exact Mass1040.44
IUPAC Nameethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cncc(N(CCN(CCN(c2cncc(C(=O)OCC)c2)c2ccnc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)CCN(c2cncc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)c1
InChIInChI=1S/C54H60N10O12/c1-7-71-49(65)37-21-43(32-55-27-37)61(17-19-63(42-13-14-60-48(26-42)54(70)76-12-6)45-23-39(29-57-34-45)51(67)73-9-3)15-16-62(44-22-38(28-56-33-44)50(66)72-8-2)18-20-64(46-24-40(30-58-35-46)52(68)74-10-4)47-25-41(31-59-36-47)53(69)75-11-5/h13-14,21-36H,7-12,15-20H2,1-6H3
InChIKeyZZAYMGMJFOGNQP-UHFFFAOYSA-N
XLogP7.11
TPSA248.10 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.13
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate (CID 134541137) is ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate is CCOC(=O)c1cncc(N(CCN(CCN(c2cncc(C(=O)OCC)c2)c2ccnc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)CCN(c2cncc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)c1.
What is the InChIKey of ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate?
The InChIKey is ZZAYMGMJFOGNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N10O12/c1-7-71-49(65)37-21-43(32-55-27-37)61(17-19-63(42-13-14-60-48(26-42)54(70)76-12-6)45-23-39(29-57-34-45)51(67)73-9-3)15-16-62(44-22-38(28-56-33-44)50(66)72-8-2)18-20-64(46-24-40(30-58-35-46)52(68)74-10-4)47-25-41(31-59-36-47)53(69)75-11-5/h13-14,21-36H,7-12,15-20H2,1-6H3.
What are the key properties of ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate?
ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate has a molecular weight of 1041.13 g/mol, XLogP of 7.11, 27 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 134541137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).