6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid

C57H68N10O6 — CID 101269299

IUPAC6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid
SMILESCc1ccnc(-c2cc(CCCC(=O)NCCCCC(NC(=O)CCCc3ccnc(-c4cc(C)ccn4)c3)C(=O)NCCCCC(NC(=O)CCCc3ccnc(-c4cc(C)ccn4)c3)C(=O)O)ccn2)c1
InChIInChI=1S/C57H68N10O6/c1-39-19-27-58-47(33-39)50-36-42(22-30-61-50)11-8-16-53(68)64-25-6-4-14-45(66-54(69)17-9-12-43-23-31-62-51(37-43)48-34-40(2)20-28-59-48)56(71)65-26-7-5-15-46(57(72)73)67-55(70)18-10-13-44-24-32-63-52(38-44)49-35-41(3)21-29-60-49/h19-24,27-38,45-46H,4-18,25-26H2,1-3H3,(H,64,68)(H,65,71)(H,66,69)(H,67,70)(H,72,73)
InChIKeyDOFIJVOLYMPZKF-UHFFFAOYSA-N
MW989.24 g/mol
LogP7.98
Rot. Bonds29

About 6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid

6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid (PubChem CID 101269299) has the molecular formula C57H68N10O6 and a molecular weight of 989.24 g/mol. Its IUPAC name is 6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid
PubChem CID101269299
Molecular FormulaC57H68N10O6
Molecular Weight989.24 g/mol
Exact Mass988.53
IUPAC Name6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid
SMILESCc1ccnc(-c2cc(CCCC(=O)NCCCCC(NC(=O)CCCc3ccnc(-c4cc(C)ccn4)c3)C(=O)NCCCCC(NC(=O)CCCc3ccnc(-c4cc(C)ccn4)c3)C(=O)O)ccn2)c1
InChIInChI=1S/C57H68N10O6/c1-39-19-27-58-47(33-39)50-36-42(22-30-61-50)11-8-16-53(68)64-25-6-4-14-45(66-54(69)17-9-12-43-23-31-62-51(37-43)48-34-40(2)20-28-59-48)56(71)65-26-7-5-15-46(57(72)73)67-55(70)18-10-13-44-24-32-63-52(38-44)49-35-41(3)21-29-60-49/h19-24,27-38,45-46H,4-18,25-26H2,1-3H3,(H,64,68)(H,65,71)(H,66,69)(H,67,70)(H,72,73)
InChIKeyDOFIJVOLYMPZKF-UHFFFAOYSA-N
XLogP7.98
TPSA231.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.24
LogP ≤ 57.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid?
The IUPAC name of 6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid (CID 101269299) is 6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid.
What is the SMILES notation for 6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid?
The canonical SMILES for 6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid is Cc1ccnc(-c2cc(CCCC(=O)NCCCCC(NC(=O)CCCc3ccnc(-c4cc(C)ccn4)c3)C(=O)NCCCCC(NC(=O)CCCc3ccnc(-c4cc(C)ccn4)c3)C(=O)O)ccn2)c1.
What is the InChIKey of 6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid?
The InChIKey is DOFIJVOLYMPZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68N10O6/c1-39-19-27-58-47(33-39)50-36-42(22-30-61-50)11-8-16-53(68)64-25-6-4-14-45(66-54(69)17-9-12-43-23-31-62-51(37-43)48-34-40(2)20-28-59-48)56(71)65-26-7-5-15-46(57(72)73)67-55(70)18-10-13-44-24-32-63-52(38-44)49-35-41(3)21-29-60-49/h19-24,27-38,45-46H,4-18,25-26H2,1-3H3,(H,64,68)(H,65,71)(H,66,69)(H,67,70)(H,72,73).
What are the key properties of 6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid?
6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid has a molecular weight of 989.24 g/mol, XLogP of 7.98, 29 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid is sourced from PubChem (CID 101269299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).