Geometry & MOs

Info

ID:

215652

PubChem CID:

85085034

Reduced:

SN10O19C48H76 (1)

Stoich.:

AB10C19D48E76 (1)

Weight, g/mol:

1128.640377

ΔHf, kcal/mol:

-920.54

Dipole, Da:

6.0

IP(EA), eV:

 -8.81(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]-butylamino]acetic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C)C(=O)NC(C(C)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=S)C)C(=O)NC(C(C)C)C(=O)NCC(=O)N2CCCC2C(=O)NCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C

DOS

IR

Vibrations