Geometry & MOs

Info

ID:

223310

PubChem CID:

85334840

Reduced:

S3N18O24C64H106 (1)

Stoich.:

A3B18C24D64E106 (1)

Weight, g/mol:

1607.918132

ΔHf, kcal/mol:

-1041.56

Dipole, Da:

5.94

IP(EA), eV:

 -8.46(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[1-[2-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(C)C(=O)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CS)NC(=O)C(C)NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCSC)N

DOS

IR

Vibrations