Geometry & MOs

Info

ID:

223092

PubChem CID:

85334500

Reduced:

N12O17C52H92 (1)

Stoich.:

A12B17C52D92 (1)

Weight, g/mol:

1156.692806

ΔHf, kcal/mol:

-838.59

Dipole, Da:

11.19

IP(EA), eV:

 -8.34(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations