Geometry & MOs

Info

ID:

223022

PubChem CID:

85333999

Reduced:

N8O9C51H66 (1)

Stoich.:

A8B9C51D66 (1)

Weight, g/mol:

947.384739

ΔHf, kcal/mol:

-371.89

Dipole, Da:

8.9

IP(EA), eV:

 -8.91(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C1C2CCCCC2CCN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)CCCCCNC(=O)CCN6C(=O)C=CC6=O

DOS

IR

Vibrations