Geometry & MOs

Info

ID:

80339

PubChem CID:

49834088

Reduced:

O7N8C34H48 (1)

Stoich.:

A7B8C34D48 (1)

Weight, g/mol:

729.384997

ΔHf, kcal/mol:

-270.62

Dipole, Da:

13.94

IP(EA), eV:

 -8.96(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CN=CN4)N

DOS

IR

Vibrations