Geometry & MOs

Info

ID:

445028

PubChem CID:

135264289

Reduced:

N5O5C45H53 (1)

Stoich.:

A5B5C45D53 (1)

Weight, g/mol:

744.399919

ΔHf, kcal/mol:

-136.71

Dipole, Da:

5.98

IP(EA), eV:

 -8.76(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(1-methylpyrazol-4-yl)propanoic acid

Drug info:

PubChemData

Smile

CCCCCCCOC1=CC=C(C=C1)C2=CN=C(N=C2)C3=CC=C(C=C3)C[C@@H](C(NC(CC(=O)O)C4=CN=CC=C4)O)NC(=O)C5=CC=C(C=C5)C(C)(C)C

DOS

IR

Vibrations