Geometry & MOs

Info

ID:

223233

PubChem CID:

85334722

Reduced:

O8N11C28H50 (2)

Stoich.:

A8B11C28D50 (2)

Weight, g/mol:

1339.674714

ΔHf, kcal/mol:

-755.38

Dipole, Da:

6.08

IP(EA), eV:

 -9.46(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C(C)O)N

DOS

IR

Vibrations