Geometry & MOs

Info

ID:

223098

PubChem CID:

85334507

Reduced:

SO11N15C54H95 (1)

Stoich.:

AB11C15D54E95 (1)

Weight, g/mol:

1162.584319

ΔHf, kcal/mol:

-492.87

Dipole, Da:

4.87

IP(EA), eV:

 -7.93(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[5-amino-2-[[2-[2-[[2-[[5-amino-2-[2-[2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N

DOS

IR

Vibrations