Geometry & MOs

Info

ID:

13857

PubChem CID:

399403

Reduced:

SO7N12C46H56 (1)

Stoich.:

AB7C12D46E56 (1)

Weight, g/mol:

920.411563

ΔHf, kcal/mol:

-191.26

Dipole, Da:

9.51

IP(EA), eV:

 -8.36(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC6=CN=CN6)N

DOS

IR

Vibrations