N-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide

C27H43N5O5 — CID 169175623

IUPACN-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide
SMILESC=CCCCn1nc(C(=O)NC(C(=O)NCCOCCOCCOCCN)C(C)(C)C)c2ccccc21
InChIInChI=1S/C27H43N5O5/c1-5-6-9-14-32-22-11-8-7-10-21(22)23(31-32)25(33)30-24(27(2,3)4)26(34)29-13-16-36-18-20-37-19-17-35-15-12-28/h5,7-8,10-11,24H,1,6,9,12-20,28H2,2-4H3,(H,29,34)(H,30,33)
InChIKeyLSGNWLWSGNXQBX-UHFFFAOYSA-N
MW517.67 g/mol
LogP2.27
Rot. Bonds18

About N-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide

N-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide (PubChem CID 169175623) has the molecular formula C27H43N5O5 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide
PubChem CID169175623
Molecular FormulaC27H43N5O5
Molecular Weight517.67 g/mol
Exact Mass517.33
IUPAC NameN-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide
SMILESC=CCCCn1nc(C(=O)NC(C(=O)NCCOCCOCCOCCN)C(C)(C)C)c2ccccc21
InChIInChI=1S/C27H43N5O5/c1-5-6-9-14-32-22-11-8-7-10-21(22)23(31-32)25(33)30-24(27(2,3)4)26(34)29-13-16-36-18-20-37-19-17-35-15-12-28/h5,7-8,10-11,24H,1,6,9,12-20,28H2,2-4H3,(H,29,34)(H,30,33)
InChIKeyLSGNWLWSGNXQBX-UHFFFAOYSA-N
XLogP2.27
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N,N'-bis[2-[2-[2-[2-[[(2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide
CID 172635080
1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969581
1-(3-aminopropyl)-N-[(2S)-1-(1,3-dihydroxypropan-2-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969944
but-1-ene;1-ethyl-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 169175691
1-(3-aminopropyl)-N-[1-(cyclobutylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969536
N-methyl-1-pent-4-enylindazole-3-carboxamide
CID 169175669
3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 68893087
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-trimethylsilylpropyl)indazole-3-carboxamide
CID 172871875
N-[(2S)-1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide
CID 70969806
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-hydroxypentyl)indazole-3-carboxamide
CID 132988664
1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969741
4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid
CID 165361556

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide?
The IUPAC name of N-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide (CID 169175623) is N-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide.
What is the SMILES notation for N-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide?
The canonical SMILES for N-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide is C=CCCCn1nc(C(=O)NC(C(=O)NCCOCCOCCOCCN)C(C)(C)C)c2ccccc21.
What is the InChIKey of N-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide?
The InChIKey is LSGNWLWSGNXQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5O5/c1-5-6-9-14-32-22-11-8-7-10-21(22)23(31-32)25(33)30-24(27(2,3)4)26(34)29-13-16-36-18-20-37-19-17-35-15-12-28/h5,7-8,10-11,24H,1,6,9,12-20,28H2,2-4H3,(H,29,34)(H,30,33).
What are the key properties of N-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide?
N-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 2.27, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-pent-4-enylindazole-3-carboxamide is sourced from PubChem (CID 169175623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).