Geometry & MOs

Info

ID:

16022

PubChem CID:

457933

Reduced:

S2O7N9C41H61 (1)

Stoich.:

A2B7C9D41E61 (1)

Weight, g/mol:

855.413538

ΔHf, kcal/mol:

-297.02

Dipole, Da:

4.8

IP(EA), eV:

 -8.6(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N[C@H](CCSC)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N

DOS

IR

Vibrations