Geometry & MOs

Info

ID:

223240

PubChem CID:

85334733

Reduced:

P5O40C41H69 (1)

Stoich.:

A5B40C41D69 (1)

Weight, g/mol:

1357.597251

ΔHf, kcal/mol:

-2175.95

Dipole, Da:

5.26

IP(EA), eV:

 -9.96(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[6-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCOC1C(C(C(C(C1(CCC)OP(=O)(O)OCOC(=O)C)OP(=O)(OCOC(=O)C)OCOC(=O)C)OP(=O)(OCOCOC(=O)C)OCOC(=O)C)OP(=O)(OCOC(=O)C)OCOC(=O)C)OP(=O)(OCOC(=O)C)OCOC(=O)C

DOS

IR

Vibrations