Geometry & MOs

Info

ID:

6530

PubChem CID:

68816

Reduced:

N10O15C35H48 (1)

Stoich.:

A10B15C35D48 (1)

Weight, g/mol:

848.330061

ΔHf, kcal/mol:

-646.21

Dipole, Da:

8.97

IP(EA), eV:

 -8.79(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N

DOS

IR

Vibrations