Geometry & MOs

Info

ID:

83110

PubChem CID:

49857157

Reduced:

SN4O9C41H48 (1)

Stoich.:

AB4C9D41E48 (1)

Weight, g/mol:

1085.599515

ΔHf, kcal/mol:

-278.13

Dipole, Da:

8.26

IP(EA), eV:

 -8.51(-0.57)

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-2,8-bis[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

C[C@H]1COC2=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

DOS

IR

Vibrations