Geometry & MOs

Info

ID:

445035

PubChem CID:

135264323

Reduced:

SN5O5C40H53 (1)

Stoich.:

AB5C5D40E53 (1)

Weight, g/mol:

710.350192

ΔHf, kcal/mol:

-166.99

Dipole, Da:

11.37

IP(EA), eV:

 -8.8(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-1-[(2S)-2-[(5-tert-butyl-3-methylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCCOC1=CC=C(C=C1)C2=CN=C(N=C2)C3=CC=C(C=C3)C[C@@H](C(N[C@@H](CCCN)C(=O)O)O)NC(=O)C4=CC=C(S4)C(C)(C)C

DOS

IR

Vibrations