tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate

C31H41N7O5 — CID 126599292

IUPACtert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1ncc(-c2ncc(-c3cccc(-c4cnc([C@H](C)NC(=O)OC(C)(C)C)[nH]4)c3)o2)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H41N7O5/c1-9-13-38(29(40)43-31(6,7)8)18-25-32-16-23(36-25)27-34-17-24(41-27)21-12-10-11-20(14-21)22-15-33-26(37-22)19(2)35-28(39)42-30(3,4)5/h10-12,14-17,19H,9,13,18H2,1-8H3,(H,32,36)(H,33,37)(H,35,39)/t19-/m0/s1
InChIKeyCODSJTXVEHIMON-IBGZPJMESA-N
MW591.71 g/mol
LogP6.85
Rot. Bonds9

About tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate

tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate (PubChem CID 126599292) has the molecular formula C31H41N7O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate
PubChem CID126599292
Molecular FormulaC31H41N7O5
Molecular Weight591.71 g/mol
Exact Mass591.32
IUPAC Nametert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1ncc(-c2ncc(-c3cccc(-c4cnc([C@H](C)NC(=O)OC(C)(C)C)[nH]4)c3)o2)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H41N7O5/c1-9-13-38(29(40)43-31(6,7)8)18-25-32-16-23(36-25)27-34-17-24(41-27)21-12-10-11-20(14-21)22-15-33-26(37-22)19(2)35-28(39)42-30(3,4)5/h10-12,14-17,19H,9,13,18H2,1-8H3,(H,32,36)(H,33,37)(H,35,39)/t19-/m0/s1
InChIKeyCODSJTXVEHIMON-IBGZPJMESA-N
XLogP6.85
TPSA151.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate (CID 126599292) is tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate is CCCN(Cc1ncc(-c2ncc(-c3cccc(-c4cnc([C@H](C)NC(=O)OC(C)(C)C)[nH]4)c3)o2)[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate?
The InChIKey is CODSJTXVEHIMON-IBGZPJMESA-N. The full InChI is InChI=1S/C31H41N7O5/c1-9-13-38(29(40)43-31(6,7)8)18-25-32-16-23(36-25)27-34-17-24(41-27)21-12-10-11-20(14-21)22-15-33-26(37-22)19(2)35-28(39)42-30(3,4)5/h10-12,14-17,19H,9,13,18H2,1-8H3,(H,32,36)(H,33,37)(H,35,39)/t19-/m0/s1.
What are the key properties of tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate?
tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate has a molecular weight of 591.71 g/mol, XLogP of 6.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate is sourced from PubChem (CID 126599292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).