Geometry & MOs

Info

ID:

169123

PubChem CID:

75067516

Reduced:

N12O16C45H66 (1)

Stoich.:

A12B16C45D66 (1)

Weight, g/mol:

1022.466889

ΔHf, kcal/mol:

-713.43

Dipole, Da:

6.6

IP(EA), eV:

 -8.83(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[1-[2-[[2-[[4-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)N

DOS

IR

Vibrations