Geometry & MOs

Info

ID:

192868

PubChem CID:

78321831

Reduced:

FN3O8C33H40 (2)

Stoich.:

AB3C8D33E40 (2)

Weight, g/mol:

592.285677

ΔHf, kcal/mol:

-645.73

Dipole, Da:

13.65

IP(EA), eV:

 -8.62(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid

Drug info:

PubChemData

Smile

CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)OCC(COC(=O)C4=CN(C5=C(C(=C(C=C5C4=O)F)N6CCNC(C6)C)OC)C7CC7)OC(=O)CCC(=O)OCC(=O)[C@]8(CC[C@@H]9[C@@]8(C[C@@H]([C@H]1[C@H]9CCC2=CC(=O)CC[C@]12C)O)C)O)C1CC1)F

DOS

IR

Vibrations