Geometry & MOs

Info

ID:

215614

PubChem CID:

85084987

Reduced:

O23C53H86 (1)

Stoich.:

A23B53C86 (1)

Weight, g/mol:

1091.511003

ΔHf, kcal/mol:

-1100.78

Dipole, Da:

6.64

IP(EA), eV:

 -9.24(0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1(C)O)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O

DOS

IR

Vibrations