Geometry & MOs

Info

ID:

53978

PubChem CID:

14718484

Reduced:

N8O8C41H56 (1)

Stoich.:

A8B8C41D56 (1)

Weight, g/mol:

788.422111

ΔHf, kcal/mol:

-330.67

Dipole, Da:

11.28

IP(EA), eV:

 -9.31(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)CC)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)N

DOS

IR

Vibrations