Geometry & MOs

Info

ID:

59751

PubChem CID:

24895665

Reduced:

Cl3N3O4C26H34 (1)

Stoich.:

A3B3C4D26E34 (1)

Weight, g/mol:

1227.450918

ΔHf, kcal/mol:

-227.06

Dipole, Da:

3.26

IP(EA), eV:

 -8.92(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-16-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)CC1=C(C=CC(=C1)C2=CC=C(C=C2)OCCNC[C@@H](C3=CN=C(C=C3)N)O)C(=O)O.Cl.Cl.Cl

DOS

IR

Vibrations