Geometry & MOs

Info

ID:

232456

PubChem CID:

87576222

Reduced:

NSO5H21C27 (1)

Stoich.:

ABC5D21E27 (1)

Weight, g/mol:

486.226054

ΔHf, kcal/mol:

-114.12

Dipole, Da:

7.7

IP(EA), eV:

 -9.23(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[2-aminoethyl-[3-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)/C=C(\C2=CC=C(C=C2)OC3=CC=C(C=C3)/C=C/4\C(=O)NC(=O)S4)/C(=O)O)C

DOS

IR

Vibrations