tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate

C17H28N8O4 — CID 166358545

IUPACtert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](Cn1cc(CNC(=O)NC(CO)c2ncc[nH]2)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N8O4/c1-11(21-16(28)29-17(2,3)4)8-25-9-12(23-24-25)7-20-15(27)22-13(10-26)14-18-5-6-19-14/h5-6,9,11,13,26H,7-8,10H2,1-4H3,(H,18,19)(H,21,28)(H2,20,22,27)/t11-,13?/m0/s1
InChIKeyGCLGOSDJCACOIW-AMGKYWFPSA-N
MW408.46 g/mol
LogP0.45
Rot. Bonds8

About tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate (PubChem CID 166358545) has the molecular formula C17H28N8O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate
PubChem CID166358545
Molecular FormulaC17H28N8O4
Molecular Weight408.46 g/mol
Exact Mass408.22
IUPAC Nametert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](Cn1cc(CNC(=O)NC(CO)c2ncc[nH]2)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N8O4/c1-11(21-16(28)29-17(2,3)4)8-25-9-12(23-24-25)7-20-15(27)22-13(10-26)14-18-5-6-19-14/h5-6,9,11,13,26H,7-8,10H2,1-4H3,(H,18,19)(H,21,28)(H2,20,22,27)/t11-,13?/m0/s1
InChIKeyGCLGOSDJCACOIW-AMGKYWFPSA-N
XLogP0.45
TPSA159.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[4-(2-hydroxy-2-methylbutyl)triazol-1-yl]propan-2-yl]carbamate
CID 126827719
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[1-(triazol-1-yl)propan-2-yl]carbamate
CID 155209398
(2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 102364779
tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate
CID 141036536
tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 140556342
1,3-bis[1-(1H-imidazol-2-yl)propyl]urea
CID 162195808
2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 106283235
tert-butyl N-[1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]propan-2-yl]carbamate;propane
CID 171110702
tert-butyl N-[2-amino-1-(1-methyltriazol-4-yl)ethyl]carbamate
CID 130598570
tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate
CID 107053943
2-[4-[(2,2,3-trimethylbutylamino)methyl]triazol-1-yl]ethanol
CID 114099502

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate (CID 166358545) is tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate is C[C@@H](Cn1cc(CNC(=O)NC(CO)c2ncc[nH]2)nn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate?
The InChIKey is GCLGOSDJCACOIW-AMGKYWFPSA-N. The full InChI is InChI=1S/C17H28N8O4/c1-11(21-16(28)29-17(2,3)4)8-25-9-12(23-24-25)7-20-15(27)22-13(10-26)14-18-5-6-19-14/h5-6,9,11,13,26H,7-8,10H2,1-4H3,(H,18,19)(H,21,28)(H2,20,22,27)/t11-,13?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate has a molecular weight of 408.46 g/mol, XLogP of 0.45, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 166358545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).