Geometry & MOs

Info

ID:

127454

PubChem CID:

51002750

Reduced:

O10N11C50H67 (1)

Stoich.:

A10B11C50D67 (1)

Weight, g/mol:

967.491587

ΔHf, kcal/mol:

-353.71

Dipole, Da:

6.97

IP(EA), eV:

 -8.27(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-N'-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]ethyl]butanediamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)N2CCC[C@H]2C(=O)NCCNC(=O)CCCC(=O)NCCCC[C@@H](C(=O)N)NC(=O)C)NC(=O)[C@H]3CN([C@@H]4CC5=CNC6=CC=CC(=C56)C4=C3)C

DOS

IR

Vibrations