Geometry & MOs

Info

ID:

56988

PubChem CID:

22395187

Reduced:

SO23N25C93H151 (1)

Stoich.:

AB23C25D93E151 (1)

Weight, g/mol:

796.339387

ΔHf, kcal/mol:

-1076.59

Dipole, Da:

4.53

IP(EA), eV:

 -8.7(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations