(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C55H89F4N7O14 — CID 162731263

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCCNC(=O)CC(C)(C)C)C(=O)C1=Cc2c(cnn2CCCCCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)cc(F)c2F)N=C(N)C1
InChIInChI=1S/C55H89F4N7O14/c1-6-13-65(15-10-12-61-49(67)41-55(2,3)4)54(69)43-38-47-46(63-48(60)39-43)42-62-66(47)16-9-7-8-14-64(5)17-19-71-21-23-73-25-27-75-29-31-77-33-35-79-37-36-78-34-32-76-30-28-74-26-24-72-22-20-70-18-11-50(68)80-53-51(58)44(56)40-45(57)52(53)59/h38,40,42H,6-37,39,41H2,1-5H3,(H2,60,63)(H,61,67)
InChIKeyOJCZNRVDWKWDOA-UHFFFAOYSA-N
MW1148.34 g/mol
LogP5.66
Rot. Bonds48

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 162731263) has the molecular formula C55H89F4N7O14 and a molecular weight of 1148.34 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID162731263
Molecular FormulaC55H89F4N7O14
Molecular Weight1148.34 g/mol
Exact Mass1147.64
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCN(CCCNC(=O)CC(C)(C)C)C(=O)C1=Cc2c(cnn2CCCCCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)cc(F)c2F)N=C(N)C1
InChIInChI=1S/C55H89F4N7O14/c1-6-13-65(15-10-12-61-49(67)41-55(2,3)4)54(69)43-38-47-46(63-48(60)39-43)42-62-66(47)16-9-7-8-14-64(5)17-19-71-21-23-73-25-27-75-29-31-77-33-35-79-37-36-78-34-32-76-30-28-74-26-24-72-22-20-70-18-11-50(68)80-53-51(58)44(56)40-45(57)52(53)59/h38,40,42H,6-37,39,41H2,1-5H3,(H2,60,63)(H,61,67)
InChIKeyOJCZNRVDWKWDOA-UHFFFAOYSA-N
XLogP5.66
TPSA227.45 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds48
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.34
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 162731263) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCN(CCCNC(=O)CC(C)(C)C)C(=O)C1=Cc2c(cnn2CCCCCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)cc(F)c2F)N=C(N)C1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is OJCZNRVDWKWDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H89F4N7O14/c1-6-13-65(15-10-12-61-49(67)41-55(2,3)4)54(69)43-38-47-46(63-48(60)39-43)42-62-66(47)16-9-7-8-14-64(5)17-19-71-21-23-73-25-27-75-29-31-77-33-35-79-37-36-78-34-32-76-30-28-74-26-24-72-22-20-70-18-11-50(68)80-53-51(58)44(56)40-45(57)52(53)59/h38,40,42H,6-37,39,41H2,1-5H3,(H2,60,63)(H,61,67).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1148.34 g/mol, XLogP of 5.66, 48 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 162731263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).