Geometry & MOs

Info

ID:

223023

PubChem CID:

85334023

Reduced:

SN9O12C45H57 (1)

Stoich.:

AB9C12D45E57 (1)

Weight, g/mol:

948.466495

ΔHf, kcal/mol:

-474.22

Dipole, Da:

11.14

IP(EA), eV:

 -8.55(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]butanedioic acid

Drug info:

PubChemData

Smile

CSCCC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CO)N

DOS

IR

Vibrations