Geometry & MOs

Info

ID:

47480

PubChem CID:

10533229

Reduced:

FO5N12C38H51 (1)

Stoich.:

AB5C12D38E51 (1)

Weight, g/mol:

776.273415

ΔHf, kcal/mol:

-200.79

Dipole, Da:

7.65

IP(EA), eV:

 -8.65(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6R,11R,14S)-6-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(carboxymethyl)-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)N=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)F)NC(=O)CC3=CN=CC=C3

DOS

IR

Vibrations