Geometry & MOs

Info

ID:

328160

PubChem CID:

126692713

Reduced:

N9O9C65H85 (1)

Stoich.:

A9B9C65D85 (1)

Weight, g/mol:

1141.672846

ΔHf, kcal/mol:

-362.72

Dipole, Da:

9.22

IP(EA), eV:

 -8.39(0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(2R)-1,1-diphenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCC3=CC=CC=C23)NC(=O)N4C=CC5=C4C=CC(=C5)CN([C@@H](COC)C6=CC=CC=C6)C(=O)[C@@H]7CC8=CC=CC=C8CN7C(=O)[C@H](C(C)(C)C)N)C(C)(C)C)N(C)C(=O)OC(C)(C)C

DOS

IR

Vibrations