Geometry & MOs

Info

ID:

223191

PubChem CID:

85334660

Reduced:

S2O16N19C51H89 (1)

Stoich.:

A2B16C19D51E89 (1)

Weight, g/mol:

1288.656421

ΔHf, kcal/mol:

-754.98

Dipole, Da:

6.05

IP(EA), eV:

 -9.32(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CN=CN1)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NCC(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(C)N

DOS

IR

Vibrations