Geometry & MOs

Info

ID:

443613

PubChem CID:

135259506

Reduced:

SN11O17C61H101 (1)

Stoich.:

AB11C17D61E101 (1)

Weight, g/mol:

800.313824

ΔHf, kcal/mol:

-772.84

Dipole, Da:

4.73

IP(EA), eV:

 -9.03(-1.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@@H]([C@@H](C)C(=O)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCN3C(=O)C=CC3=O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C

DOS

IR

Vibrations