Geometry & MOs

Info

ID:

223227

PubChem CID:

85334712

Reduced:

S2O12N20C57H108 (1)

Stoich.:

A2B12C20D57E108 (1)

Weight, g/mol:

1331.563843

ΔHf, kcal/mol:

-534.69

Dipole, Da:

8.04

IP(EA), eV:

 -8.73(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations