Geometry & MOs

Info

ID:

223258

PubChem CID:

85334757

Reduced:

SO17N19C59H101 (1)

Stoich.:

AB17C19D59E101 (1)

Weight, g/mol:

1381.775156

ΔHf, kcal/mol:

-849.42

Dipole, Da:

4.86

IP(EA), eV:

 -8.45(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CN=CN2)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)N

DOS

IR

Vibrations