Geometry & MOs

Info

ID:

57258

PubChem CID:

22395549

Reduced:

PN5O9C18H26 (1)

Stoich.:

AB5C9D18E26 (1)

Weight, g/mol:

817.342875

ΔHf, kcal/mol:

-401.11

Dipole, Da:

4.09

IP(EA), eV:

 -9.42(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[[1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCCC(=O)C(C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)(C(=O)CCC)OP(=O)(O)O

DOS

IR

Vibrations