Geometry & MOs

Info

ID:

415854

PubChem CID:

135088856

Reduced:

O7N8C40H54 (1)

Stoich.:

A7B8C40D54 (1)

Weight, g/mol:

639.309055

ΔHf, kcal/mol:

-283.53

Dipole, Da:

11.3

IP(EA), eV:

 -8.86(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(10S,18S)-8-methyl-10-(2-methylpropyl)-4,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-trien-18-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Drug info:

PubChemData

Smile

CCC1=NC2=CC=CC=C2N1CCC(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC3=O)CC5=CC=CC=C5)CC(C)C)C)O

DOS

IR

Vibrations