Geometry & MOs

Info

ID:

215641

PubChem CID:

85085021

Reduced:

N4O6C30H47 (2)

Stoich.:

A4B6C30D47 (2)

Weight, g/mol:

1120.671677

ΔHf, kcal/mol:

-598.36

Dipole, Da:

5.66

IP(EA), eV:

 -9.37(0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-cyclohexylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations