[1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate

C38H52IN5O9 — CID 130347057

IUPAC[1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate
SMILESCc1nn(-c2ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCC(N)OC(=O)c3cccc(I)c3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C38H52IN5O9/c1-26-35-32(24-38(2,3)25-33(35)45)44(43-26)29-8-9-30(36(41)46)31(23-29)42-11-5-12-48-14-16-50-18-20-52-21-19-51-17-15-49-13-10-34(40)53-37(47)27-6-4-7-28(39)22-27/h4,6-9,22-23,34,42H,5,10-21,24-25,40H2,1-3H3,(H2,41,46)
InChIKeyBCHAORHIJSQKLH-UHFFFAOYSA-N
MW849.76 g/mol
LogP4.46
Rot. Bonds24

About [1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate

[1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate (PubChem CID 130347057) has the molecular formula C38H52IN5O9 and a molecular weight of 849.76 g/mol. Its IUPAC name is [1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate.

Molecular Properties

Compound Name[1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate
PubChem CID130347057
Molecular FormulaC38H52IN5O9
Molecular Weight849.76 g/mol
Exact Mass849.28
IUPAC Name[1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate
SMILESCc1nn(-c2ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCC(N)OC(=O)c3cccc(I)c3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C38H52IN5O9/c1-26-35-32(24-38(2,3)25-33(35)45)44(43-26)29-8-9-30(36(41)46)31(23-29)42-11-5-12-48-14-16-50-18-20-52-21-19-51-17-15-49-13-10-34(40)53-37(47)27-6-4-7-28(39)22-27/h4,6-9,22-23,34,42H,5,10-21,24-25,40H2,1-3H3,(H2,41,46)
InChIKeyBCHAORHIJSQKLH-UHFFFAOYSA-N
XLogP4.46
TPSA188.48 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.76
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate?
The IUPAC name of [1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate (CID 130347057) is [1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate.
What is the SMILES notation for [1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate?
The canonical SMILES for [1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate is Cc1nn(-c2ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCC(N)OC(=O)c3cccc(I)c3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of [1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate?
The InChIKey is BCHAORHIJSQKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52IN5O9/c1-26-35-32(24-38(2,3)25-33(35)45)44(43-26)29-8-9-30(36(41)46)31(23-29)42-11-5-12-48-14-16-50-18-20-52-21-19-51-17-15-49-13-10-34(40)53-37(47)27-6-4-7-28(39)22-27/h4,6-9,22-23,34,42H,5,10-21,24-25,40H2,1-3H3,(H2,41,46).
What are the key properties of [1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate?
[1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate has a molecular weight of 849.76 g/mol, XLogP of 4.46, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl] 3-iodobenzoate is sourced from PubChem (CID 130347057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).