Geometry & MOs

Info

ID:

223080

PubChem CID:

85334487

Reduced:

FNO19C61H82 (1)

Stoich.:

ABC19D61E82 (1)

Weight, g/mol:

1151.597509

ΔHf, kcal/mol:

-876.63

Dipole, Da:

8.16

IP(EA), eV:

 -8.72(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[4-amino-2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations