Geometry & MOs

Info

ID:

83397

PubChem CID:

49857545

Reduced:

SN5O9C41H49 (1)

Stoich.:

AB5C9D41E49 (1)

Weight, g/mol:

1057.593367

ΔHf, kcal/mol:

-276.92

Dipole, Da:

9.76

IP(EA), eV:

 -9.42(-1.25)

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]-2-(4-aminobutyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-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

CC[C@@H]1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3CC4CN3C(=O)[C@@H](NC(=O)OCC5(CC5)COC6=CC=CC(=C6)C7=NC8=CC=CC=C8C=C7O4)C(C)(C)C

DOS

IR

Vibrations