Geometry & MOs

Info

ID:

193143

PubChem CID:

78349908

Reduced:

N12O15C51H71 (1)

Stoich.:

A12B15C51D71 (1)

Weight, g/mol:

1090.50836

ΔHf, kcal/mol:

-634.5

Dipole, Da:

13.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758766

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CCCCC(C(=O)O)NC(=O)C(C(C)CC)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C2CCCN2C(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)[NH3+]

DOS

IR

Vibrations