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Home > Other Heterocycles > 127902-57-2
127902-57-2 | 2-Azabicyclo[2.1.1]hexane-1-carboxamide, 2-[N-(5-oxo-L-prolyl)-L-histidyl]- (9CI)
CAS No: 127902-57-2 Catalog No: AG000XJC MDL No:
Product Description
Catalog Number:
AG000XJC
Chemical Name:
2-Azabicyclo[2.1.1]hexane-1-carboxamide, 2-[N-(5-oxo-L-prolyl)-L-histidyl]- (9CI)
CAS Number:
127902-57-2
Molecular Formula:
C17H22N6O4
Molecular Weight:
374.3944
IUPAC Name:
2-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide
InChI:
InChI=1S/C17H22N6O4/c18-16(27)17-4-9(5-17)7-23(17)15(26)12(3-10-6-19-8-20-10)22-14(25)11-1-2-13(24)21-11/h6,8-9,11-12H,1-5,7H2,(H2,18,27)(H,19,20)(H,21,24)(H,22,25)/t9?,11-,12-,17?/m0/s1
InChI Key:
MNAXZXBQMUXGHD-DYVBBLHISA-N
SMILES:
O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CC2CC1(C2)C(=O)N)Cc1nc[nH]c1
Properties
Complexity:
676
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
374.17g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
374.401g/mol
Monoisotopic Mass:
374.17g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.6
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