Geometry & MOs

Info

ID:

299163

PubChem CID:

117673644

Reduced:

F3O9N11C56H72 (1)

Stoich.:

A3B9C11D56E72 (1)

Weight, g/mol:

975.482995

ΔHf, kcal/mol:

-475.16

Dipole, Da:

7.0

IP(EA), eV:

 -8.76(-1.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)N[C@H](CCN([C@@H](C2=NC(=CN2CC3=CC=CC=C3)C4=C(C=CC(=C4)F)F)C(C)(C)C)C(=O)NC)CF)NC(=O)CCCCCN5C(=O)C=CC5=O

DOS

IR

Vibrations