Geometry & MOs

Info

ID:

215748

PubChem CID:

85085191

Reduced:

O8N10C31H51 (2)

Stoich.:

A8B10C31D51 (2)

Weight, g/mol:

1383.784933

ΔHf, kcal/mol:

-738.96

Dipole, Da:

14.54

IP(EA), eV:

 -8.99(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C3CCCN3C(=O)C(CC4=CN=CN4)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)N

DOS

IR

Vibrations