Geometry & MOs

Info

ID:

445102

PubChem CID:

135264536

Reduced:

SO4N5C43H61 (1)

Stoich.:

AB4C5D43E61 (1)

Weight, g/mol:

695.350526

ΔHf, kcal/mol:

-168.67

Dipole, Da:

1.94

IP(EA), eV:

 -8.31(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

CCCC1CCC(CC1)C2CCN(CC2)C3=CN=C(N=C3)C4=CC=C(C=C4)C[C@@H](C(=O)N5CCC(CC5)COCO)NC(=O)C6=CC=C(S6)C(C)(C)C

DOS

IR

Vibrations