tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate

C21H30N4O5S2 — CID 162413464

IUPACtert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1csc(CCc2csc(CNC(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C21H30N4O5S2/c1-20(2,3)29-18(27)22-9-15(26)14-12-32-16(25-14)8-7-13-11-31-17(24-13)10-23-19(28)30-21(4,5)6/h11-12H,7-10H2,1-6H3,(H,22,27)(H,23,28)
InChIKeyAOFJIDZSOISRDW-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.12
Rot. Bonds8

About tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate

tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 162413464) has the molecular formula C21H30N4O5S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID162413464
Molecular FormulaC21H30N4O5S2
Molecular Weight482.63 g/mol
Exact Mass482.17
IUPAC Nametert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1csc(CCc2csc(CNC(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C21H30N4O5S2/c1-20(2,3)29-18(27)22-9-15(26)14-12-32-16(25-14)8-7-13-11-31-17(24-13)10-23-19(28)30-21(4,5)6/h11-12H,7-10H2,1-6H3,(H,22,27)(H,23,28)
InChIKeyAOFJIDZSOISRDW-UHFFFAOYSA-N
XLogP4.12
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[(4-acetyl-1,3-thiazol-2-yl)methyl]carbamate;tert-butyl N-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 157978137
tert-butyl N-[[4-[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 146167600
tert-butyl N-[(4-acetyl-1,3-thiazol-2-yl)methyl]carbamate
CID 130441257
2-Amino-1-[2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]ethanone
CID 167508977
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 176600222
tert-butyl N-[4-(2-methyl-1,3-thiazol-4-yl)-4-oxobutan-2-yl]carbamate
CID 116202906
tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538294
tert-butyl N-[[4-[4-(7-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538295
tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538296
tert-butyl N-[(2R)-1-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate
CID 165464555
tert-butyl N-[2-(2-methyl-1,3-thiazol-4-yl)-2-oxoethyl]carbamate
CID 165464791
tert-butyl N-[(4-propanoyl-1,3-thiazol-2-yl)methyl]carbamate
CID 165464954

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate (CID 162413464) is tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC(=O)c1csc(CCc2csc(CNC(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is AOFJIDZSOISRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S2/c1-20(2,3)29-18(27)22-9-15(26)14-12-32-16(25-14)8-7-13-11-31-17(24-13)10-23-19(28)30-21(4,5)6/h11-12H,7-10H2,1-6H3,(H,22,27)(H,23,28).
What are the key properties of tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 482.63 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 162413464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).