Geometry & MOs

Info

ID:

316066

PubChem CID:

126629883

Reduced:

N5O5C31H41 (1)

Stoich.:

A5B5C31D41 (1)

Weight, g/mol:

679.313662

ΔHf, kcal/mol:

-161.81

Dipole, Da:

3.01

IP(EA), eV:

 -8.74(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2-chloro-2-methylpropyl) (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C1=CC2=CC(=NC=C2C=C1)C=C)OC(=O)C3CCCN(N3)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)C(C)C=C

DOS

IR

Vibrations