Geometry & MOs

Info

ID:

82898

PubChem CID:

49856763

Reduced:

SN4O9C42H50 (1)

Stoich.:

AB4C9D42E50 (1)

Weight, g/mol:

1066.557316

ΔHf, kcal/mol:

-277.76

Dipole, Da:

4.86

IP(EA), eV:

 -8.77(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC(=C2)C3=CC4=CC=CC=C4C=C3OC5C[C@H](N(C5)C(=O)[C@@H](NC(=O)OC1)C(C)(C)C)C(=O)NC6(C[C@H]6C=C)C(=O)NS(=O)(=O)C7CC7)C

DOS

IR

Vibrations