Geometry & MOs

Info

ID:

223134

PubChem CID:

85334563

Reduced:

O13N24C48H86 (1)

Stoich.:

A13B24C48D86 (1)

Weight, g/mol:

1210.6306

ΔHf, kcal/mol:

-570.47

Dipole, Da:

6.59

IP(EA), eV:

 -9.12(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations