Geometry & MOs

Info

ID:

173098

PubChem CID:

75596347

Reduced:

N9O11C42H59 (1)

Stoich.:

A9B11C42D59 (1)

Weight, g/mol:

820.419151

ΔHf, kcal/mol:

-493.49

Dipole, Da:

5.43

IP(EA), eV:

 -9.4(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[5-amino-2-[[2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CC=CC=C3)N

DOS

IR

Vibrations