Geometry & MOs

Info

ID:

44710

PubChem CID:

10505502

Reduced:

O2C16H25 (2)

Stoich.:

A2B16C25 (2)

Weight, g/mol:

498.269834

ΔHf, kcal/mol:

-199.67

Dipole, Da:

3.46

IP(EA), eV:

 -9.68(0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

Drug info:

PubChemData

Smile

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(C[C@@H]3[C@]45[C@H]2CC[C@@H]6[C@]4(C5)[C@@H](O3)C[C@@H]([C@@]6(C)C(=O)OC)O)C)C

DOS

IR

Vibrations