Geometry & MOs

Info

ID:

224181

PubChem CID:

85339243

Reduced:

N12O14C43H58 (1)

Stoich.:

A12B14C43D58 (1)

Weight, g/mol:

966.469849

ΔHf, kcal/mol:

-573.4

Dipole, Da:

16.66

IP(EA), eV:

 -9.29(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NCC(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CC(=O)N)N

DOS

IR

Vibrations