Geometry & MOs

Info

ID:

17103

PubChem CID:

484334

Reduced:

S2N7O7C45H63 (1)

Stoich.:

A2B7C7D45E63 (1)

Weight, g/mol:

877.42304

ΔHf, kcal/mol:

-297.31

Dipole, Da:

3.98

IP(EA), eV:

 -9.13(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] ethanethioate;(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

Drug info:

PubChemData

Smile

CC(=O)N[C@@H](CS)C(=O)NCCSC(=O)C.CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5

DOS

IR

Vibrations