Geometry & MOs

Info

ID:

83245

PubChem CID:

49857346

Reduced:

SN5O9C40H49 (1)

Stoich.:

AB5C9D40E49 (1)

Weight, g/mol:

1086.583531

ΔHf, kcal/mol:

-308.14

Dipole, Da:

7.52

IP(EA), eV:

 -8.84(-0.83)

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-[3-(carbamoylamino)propyl]-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)OC[C@H](COC5=CC=CC(=C5)C6=NC7=CC=CC=C7C=C6O4)C)C(C)(C)C

DOS

IR

Vibrations