Geometry & MOs

Info

ID:

215715

PubChem CID:

85085136

Reduced:

N3Cl6O8C63H105 (1)

Stoich.:

A3B6C8D63E105 (1)

Weight, g/mol:

1244.685219

ΔHf, kcal/mol:

-559.77

Dipole, Da:

2.63

IP(EA), eV:

 -9.22(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[1-[2-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]butanediamide

Drug info:

PubChemData

Smile

CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(CC(COC(=O)N(CCCl)CCCl)COC(=O)N(CCCl)CCCl)COC(=O)N(CCCl)CCCl)C)C

DOS

IR

Vibrations