Geometry & MOs

Info

ID:

223153

PubChem CID:

85334604

Reduced:

S2O16N18C49H82 (1)

Stoich.:

A2B16C18D49E82 (1)

Weight, g/mol:

1244.679859

ΔHf, kcal/mol:

-754.03

Dipole, Da:

9.53

IP(EA), eV:

 -8.9(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[2-[[2-[[2-[[1-[2-[[2-[[4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CCSC)C(=O)NCC(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations