2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide

C55H51N11O2 — CID 123152195

IUPAC2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide
SMILESO=C(NCCCCCCn1cc(-c2cccnc2)nn1)Nc1cc(-c2ccc(-c3ccccc3)c(C(=O)NCCc3ccc(Cn4cc(-c5cccnc5)nn4)cc3)c2)ccc1-c1ccccc1
InChIInChI=1S/C55H51N11O2/c67-54(58-31-27-40-19-21-41(22-20-40)37-66-39-53(62-64-66)47-18-12-29-57-36-47)50-33-44(23-25-48(50)42-13-5-3-6-14-42)45-24-26-49(43-15-7-4-8-16-43)51(34-45)60-55(68)59-30-9-1-2-10-32-65-38-52(61-63-65)46-17-11-28-56-35-46/h3-8,11-26,28-29,33-36,38-39H,1-2,9-10,27,30-32,37H2,(H,58,67)(H2,59,60,68)
InChIKeyYRVLZZHBDHSXPJ-UHFFFAOYSA-N
MW898.09 g/mol
LogP10.40
Rot. Bonds19

About 2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide

2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide (PubChem CID 123152195) has the molecular formula C55H51N11O2 and a molecular weight of 898.09 g/mol. Its IUPAC name is 2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide
PubChem CID123152195
Molecular FormulaC55H51N11O2
Molecular Weight898.09 g/mol
Exact Mass897.42
IUPAC Name2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide
SMILESO=C(NCCCCCCn1cc(-c2cccnc2)nn1)Nc1cc(-c2ccc(-c3ccccc3)c(C(=O)NCCc3ccc(Cn4cc(-c5cccnc5)nn4)cc3)c2)ccc1-c1ccccc1
InChIInChI=1S/C55H51N11O2/c67-54(58-31-27-40-19-21-41(22-20-40)37-66-39-53(62-64-66)47-18-12-29-57-36-47)50-33-44(23-25-48(50)42-13-5-3-6-14-42)45-24-26-49(43-15-7-4-8-16-43)51(34-45)60-55(68)59-30-9-1-2-10-32-65-38-52(61-63-65)46-17-11-28-56-35-46/h3-8,11-26,28-29,33-36,38-39H,1-2,9-10,27,30-32,37H2,(H,58,67)(H2,59,60,68)
InChIKeyYRVLZZHBDHSXPJ-UHFFFAOYSA-N
XLogP10.40
TPSA157.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.09
LogP ≤ 510.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide?
The IUPAC name of 2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide (CID 123152195) is 2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide.
What is the SMILES notation for 2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide?
The canonical SMILES for 2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide is O=C(NCCCCCCn1cc(-c2cccnc2)nn1)Nc1cc(-c2ccc(-c3ccccc3)c(C(=O)NCCc3ccc(Cn4cc(-c5cccnc5)nn4)cc3)c2)ccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide?
The InChIKey is YRVLZZHBDHSXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51N11O2/c67-54(58-31-27-40-19-21-41(22-20-40)37-66-39-53(62-64-66)47-18-12-29-57-36-47)50-33-44(23-25-48(50)42-13-5-3-6-14-42)45-24-26-49(43-15-7-4-8-16-43)51(34-45)60-55(68)59-30-9-1-2-10-32-65-38-52(61-63-65)46-17-11-28-56-35-46/h3-8,11-26,28-29,33-36,38-39H,1-2,9-10,27,30-32,37H2,(H,58,67)(H2,59,60,68).
What are the key properties of 2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide?
2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide has a molecular weight of 898.09 g/mol, XLogP of 10.40, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-phenyl-3-[6-(4-pyridin-3-yltriazol-1-yl)hexylcarbamoylamino]phenyl]-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide is sourced from PubChem (CID 123152195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).