2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate

C20H31N7O5 — CID 23577976

IUPAC2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate
SMILESCC(C)(N)C(=O)NC(OCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO
InChIInChI=1S/C20H31N7O5/c1-20(2,21)18(29)23-17(32-14-15-8-4-3-5-9-15)16-24-25-26-27(16)11-13-31-19(30)22-10-6-7-12-28/h3-5,8-9,17,28H,6-7,10-14,21H2,1-2H3,(H,22,30)(H,23,29)
InChIKeyHBUSIZVFMFJYSG-UHFFFAOYSA-N
MW449.51 g/mol
LogP0.24
Rot. Bonds13

About 2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate

2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate (PubChem CID 23577976) has the molecular formula C20H31N7O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate.

Molecular Properties

Compound Name2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate
PubChem CID23577976
Molecular FormulaC20H31N7O5
Molecular Weight449.51 g/mol
Exact Mass449.24
IUPAC Name2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate
SMILESCC(C)(N)C(=O)NC(OCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO
InChIInChI=1S/C20H31N7O5/c1-20(2,21)18(29)23-17(32-14-15-8-4-3-5-9-15)16-24-25-26-27(16)11-13-31-19(30)22-10-6-7-12-28/h3-5,8-9,17,28H,6-7,10-14,21H2,1-2H3,(H,22,30)(H,23,29)
InChIKeyHBUSIZVFMFJYSG-UHFFFAOYSA-N
XLogP0.24
TPSA166.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate;methane
CID 161302243
2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate
CID 23730340
4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride
CID 162031130
4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;4-[2-[5-[(1S)-1-[[2-methyl-2-(methylamino)propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;hydrochloride
CID 157267382
tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate
CID 23404369
2-[5-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,3-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate
CID 23563190
2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate
CID 76841652
ethyl 3-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]propanoate;methane
CID 158830993
2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate
CID 23730341
2-amino-2-methyl-N-(4-phenylmethoxybutyl)propanamide
CID 119311846
2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate
CID 58624592
4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate
CID 142017052

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate?
The IUPAC name of 2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate (CID 23577976) is 2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate.
What is the SMILES notation for 2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate?
The canonical SMILES for 2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate is CC(C)(N)C(=O)NC(OCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO.
What is the InChIKey of 2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate?
The InChIKey is HBUSIZVFMFJYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O5/c1-20(2,21)18(29)23-17(32-14-15-8-4-3-5-9-15)16-24-25-26-27(16)11-13-31-19(30)22-10-6-7-12-28/h3-5,8-9,17,28H,6-7,10-14,21H2,1-2H3,(H,22,30)(H,23,29).
What are the key properties of 2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate?
2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate has a molecular weight of 449.51 g/mol, XLogP of 0.24, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate is sourced from PubChem (CID 23577976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).