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197172-76-2

197172-76-2 | Cyclo(1-aminocyclohexanecarbonyl-L-arginylglycyl-L-α-aspartyl-D-phenylalanyl)

CAS No: 197172-76-2 Catalog No: AG002AMM MDL No:

Product Description

Catalog Number:
AG002AMM
Chemical Name:
Cyclo(1-aminocyclohexanecarbonyl-L-arginylglycyl-L-α-aspartyl-D-phenylalanyl)
CAS Number:
197172-76-2
Molecular Formula:
C28H40N8O7
Molecular Weight:
600.6666
IUPAC Name:
2-[(9R,12S,18S)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetic acid
InChI:
InChI=1S/C28H40N8O7/c29-27(30)31-13-7-10-18-23(40)32-16-21(37)33-20(15-22(38)39)24(41)34-19(14-17-8-3-1-4-9-17)25(42)36-28(26(43)35-18)11-5-2-6-12-28/h1,3-4,8-9,18-20H,2,5-7,10-16H2,(H,32,40)(H,33,37)(H,34,41)(H,35,43)(H,36,42)(H,38,39)(H4,29,30,31)/t18-,19+,20-/m0/s1
InChI Key:
ROFCWWUBJHHVGZ-ZCNNSNEGSA-N
SMILES:
NC(=N)NCCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C(=O)C1(N)CCCCC1)Cc1ccccc1)CC(=O)O
UNII:
NR327745KQ

Properties

Complexity:
1070  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
3  
Defined Bond Stereocenter Count:
0
Exact Mass:
600.302g/mol
Formal Charge:
0
Heavy Atom Count:
43  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
8  
Isotope Atom Count:
0
Molecular Weight:
600.677g/mol
Monoisotopic Mass:
600.302g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
247A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9  

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