Geometry & MOs

Info

ID:

229027

PubChem CID:

87566803

Reduced:

FN7O10C46H60 (2)

Stoich.:

AB7C10D46E60 (2)

Weight, g/mol:

889.438569

ΔHf, kcal/mol:

-892.98

Dipole, Da:

7.65

IP(EA), eV:

 -8.54(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-5-amino-1-[(2S,3S)-2-[4-[[N-[[4-[(2S,3S)-1-[(2S)-5-amino-2-[carboxy(methyl)amino]-3,3-dimethyl-5-oxopentanoyl]-3-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxopentan-2-yl]-methylcarbamic acid

Drug info:

PubChemData

Smile

CC(C)(C)[C@@H](C(=O)N1CCC[C@]1(C2=C(C=CC(=C2)CN(CC3=CC(=C(C=C3)OC)[C@@]4(CCCN4C(=O)[C@H](C(C)(C)C)NC(=O)O)C(=O)N)C5=CC=C(C=C5)F)OC)C(=O)N)NC(=O)O.CC(C)(CC(=O)N)[C@@H](C(=O)N1CC[C@@H]([C@@H]1C2=CC=C(C=C2)CN(CC3=CC=C(C=C3)[C@H]4[C@H](CCN4C(=O)[C@H](C(C)(C)CC(=O)N)N(C)C(=O)O)O)C5=CC=C(C=C5)F)O)N(C)C(=O)O

DOS

IR

Vibrations