Geometry & MOs

Info

ID:

83111

PubChem CID:

49857158

Reduced:

O9N19C50H75 (1)

Stoich.:

A9B19C50D75 (1)

Weight, g/mol:

1058.540997

ΔHf, kcal/mol:

-351.59

Dipole, Da:

6.09

IP(EA), eV:

 -8.37(-0.13)

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-(3-amino-3-oxopropyl)-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-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCCN=C(N)N)CC2=CC=CC=C2)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)N

DOS

IR

Vibrations