Geometry & MOs

Info

ID:

53979

PubChem CID:

14718485

Reduced:

N8O8C41H56 (1)

Stoich.:

A8B8C41D56 (1)

Weight, g/mol:

916.491922

ΔHf, kcal/mol:

-324.59

Dipole, Da:

6.36

IP(EA), eV:

 -9.02(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)N

DOS

IR

Vibrations