Geometry & MOs

Info

ID:

215387

PubChem CID:

85084656

Reduced:

N3O12C46H79 (1)

Stoich.:

A3B12C46D79 (1)

Weight, g/mol:

869.475937

ΔHf, kcal/mol:

-541.3

Dipole, Da:

7.33

IP(EA), eV:

 -8.45(0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[1-[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CCC1CC(=O)C(C(C(C(C(CC(C(=NOCC2=CC(=CC=C2)N)C(C(C1(C)O)O)C)C)(C)OC)OC3C(C(CC(O3)C)N(C)C)O)C)OC4CC(C(C(O4)C)O)(C)OC)C

DOS

IR

Vibrations