Geometry & MOs

Info

ID:

53717

PubChem CID:

14717798

Reduced:

O13N16C59H82 (1)

Stoich.:

A13B16C59D82 (1)

Weight, g/mol:

459.215806

ΔHf, kcal/mol:

-501.07

Dipole, Da:

11.01

IP(EA), eV:

 -8.63(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)NCC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CO)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

DOS

IR

Vibrations