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Also known as: 1890228-73-5, ((s)-5-(tert-butoxy)-2-(2-((s)-2-((tert-butoxycarbonyl)amino)-3-(1-trityl-1h-imidazol-4-yl)propanamido)-2-methylpropanamido)-5-oxopentanoyl)glycine, M9wtv9wz2l, Mfcd34597380, Db-384809, E79905
Molecular Formula
C45H56N6O9
Molecular Weight
825.0  g/mol
InChI Key
OCRJCXTZCKCRBO-PXLJZGITSA-N
FDA UNII
M9WTV9WZ2L

CAS 1890228-73-5
1 2D Structure

CAS 1890228-73-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid
2.1.2 InChI
InChI=1S/C45H56N6O9/c1-42(2,3)59-37(54)25-24-34(38(55)46-27-36(52)53)48-40(57)44(7,8)50-39(56)35(49-41(58)60-43(4,5)6)26-33-28-51(29-47-33)45(30-18-12-9-13-19-30,31-20-14-10-15-21-31)32-22-16-11-17-23-32/h9-23,28-29,34-35H,24-27H2,1-8H3,(H,46,55)(H,48,57)(H,49,58)(H,50,56)(H,52,53)/t34-,35-/m0/s1
2.1.3 InChI Key
OCRJCXTZCKCRBO-PXLJZGITSA-N
2.2 Other Identifiers
2.2.1 UNII
M9WTV9WZ2L
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1890228-73-5

2. ((s)-5-(tert-butoxy)-2-(2-((s)-2-((tert-butoxycarbonyl)amino)-3-(1-trityl-1h-imidazol-4-yl)propanamido)-2-methylpropanamido)-5-oxopentanoyl)glycine

3. M9wtv9wz2l

4. Mfcd34597380

5. Db-384809

6. E79905

7. [(2s)-5-(tert-butoxy)-2-{2-[(2s)-2-[(tert-butoxycarbonyl)amino]-3-[1-(triphenylmethyl)imidazol-4-yl]propanamido]-2-methylpropanamido}-5-oxopentanamido]acetic Acid

8. 2-[[(2s)-2-[[2-methyl-2-[[(2s)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic Acid

2.4 Create Date
2022-02-02
3 Chemical and Physical Properties
Molecular Weight 825.0 g/mol
Molecular Formula C45H56N6O9
XLogP35.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count21
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area207
Heavy Atom Count60
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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