Geometry & MOs

Info

ID:

223167

PubChem CID:

85334628

Reduced:

SN11O18C59H81 (1)

Stoich.:

AB11C18D59E81 (1)

Weight, g/mol:

1263.748548

ΔHf, kcal/mol:

-752.52

Dipole, Da:

2.49

IP(EA), eV:

 -8.57(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[6-amino-2-[[6-amino-2-[[2-[2-[[2-[[5-amino-2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N

DOS

IR

Vibrations