CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C.[NH-]CCc1ccccn1
SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C.[NH-]CCc1ccccn1

Molecular Processing

Molecular formula
C44H58N9O8-
Molecular weight
841
Exact mass
840.4414
XLogP
3.91
TPSA
257.4
H-bond donors
7
H-bond acceptors
9
Rotatable bonds
21
Heavy atoms
61
Rings
4
Aromatic rings
4
Saturated rings
0
Aliphatic rings
0
Stereo centers
5
Undefined stereo
0
Formal charge
-1
Heteroatoms
17
Covalent units
2
Fraction Csp3
0.409
Molar refractivity
228.44

Supplementary Information

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