Geometry & MOs

Info

ID:

12079

PubChem CID:

129778

Reduced:

N8O11C36H44 (1)

Stoich.:

A8B11C36D44 (1)

Weight, g/mol:

764.312954

ΔHf, kcal/mol:

-350.32

Dipole, Da:

14.37

IP(EA), eV:

 -9.06(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[[(6S)-2,6-diamino-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-5-oxoheptanoyl]-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)CC(C(C(=O)N(C=C1CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)N)N(C)C(=O)[C@H](CC4=CC(=CC=C4)O)N)N

DOS

IR

Vibrations