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Home > Nitro Compounds > 112898-06-3
112898-06-3 | L-Prolinamide,L-arginyl-N-(4-nitrophenyl)-, dihydrochloride (9CI)
CAS No: 112898-06-3 Catalog No: AG00HCG4 MDL No:MFCD00077099
Product Description
Catalog Number:
AG00HCG4
Chemical Name:
L-Prolinamide,L-arginyl-N-(4-nitrophenyl)-, dihydrochloride (9CI)
CAS Number:
112898-06-3
Molecular Formula:
C17H25N7O4
Molecular Weight:
391.4249
MDL Number:
MFCD00077099
IUPAC Name:
(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
InChI:
InChI=1S/C17H25N7O4/c18-13(3-1-9-21-17(19)20)16(26)23-10-2-4-14(23)15(25)22-11-5-7-12(8-6-11)24(27)28/h5-8,13-14H,1-4,9-10,18H2,(H,22,25)(H4,19,20,21)/t13-,14-/m0/s1
InChI Key:
IUMFVSMNETWFNX-KBPBESRZSA-N
SMILES:
NC(=N)NCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-])N
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
391.197g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
391.432g/mol
Monoisotopic Mass:
391.197g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
186A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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