Geometry & MOs

Info

ID:

15641

PubChem CID:

446527

Reduced:

SN8O10C50H58 (1)

Stoich.:

AB8C10D50E58 (1)

Weight, g/mol:

962.399661

ΔHf, kcal/mol:

-371.21

Dipole, Da:

6.75

IP(EA), eV:

 -8.74(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N

DOS

IR

Vibrations