tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate

C20H27N5O5 — CID 46904178

IUPACtert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate
SMILESC[C@@H](CO)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27N5O5/c1-12(10-26)24-17(27)15-16(23-11-22-15)18(28)25-14-7-5-13(6-8-14)9-21-19(29)30-20(2,3)4/h5-8,11-12,26H,9-10H2,1-4H3,(H,21,29)(H,22,23)(H,24,27)(H,25,28)/t12-/m0/s1
InChIKeyARGJGPCKOCGUTM-LBPRGKRZSA-N
MW417.47 g/mol
LogP1.80
Rot. Bonds7

About tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate

tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate (PubChem CID 46904178) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate
PubChem CID46904178
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Nametert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate
SMILESC[C@@H](CO)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27N5O5/c1-12(10-26)24-17(27)15-16(23-11-22-15)18(28)25-14-7-5-13(6-8-14)9-21-19(29)30-20(2,3)4/h5-8,11-12,26H,9-10H2,1-4H3,(H,21,29)(H,22,23)(H,24,27)(H,25,28)/t12-/m0/s1
InChIKeyARGJGPCKOCGUTM-LBPRGKRZSA-N
XLogP1.80
TPSA145.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate with MolForge

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Related Compounds

benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
CID 73319773
tert-butyl 2-[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]acetate
CID 24792917
ethyl 4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate
CID 46904173
tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
CID 16746629
tert-butyl N-[[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]methyl]carbamate
CID 171505071
4-N-(3-chlorophenyl)-5-N-[(2S)-1-hydroxypropan-2-yl]-1H-imidazole-4,5-dicarboxamide
CID 46904059
tert-butyl 2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
CID 16746593
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[[4-[(2,2-diphenylacetyl)amino]phenyl]methyl]carbamate
CID 25186226
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate (CID 46904178) is tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate is C[C@@H](CO)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate?
The InChIKey is ARGJGPCKOCGUTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-12(10-26)24-17(27)15-16(23-11-22-15)18(28)25-14-7-5-13(6-8-14)9-21-19(29)30-20(2,3)4/h5-8,11-12,26H,9-10H2,1-4H3,(H,21,29)(H,22,23)(H,24,27)(H,25,28)/t12-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate has a molecular weight of 417.47 g/mol, XLogP of 1.80, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 46904178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).