Geometry & MOs

Info

ID:

223322

PubChem CID:

85334856

Reduced:

S3N18O23C70H120 (1)

Stoich.:

A3B18C23D70E120 (1)

Weight, g/mol:

1684.870573

ΔHf, kcal/mol:

-1152.91

Dipole, Da:

5.17

IP(EA), eV:

 -9.1(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[5-amino-2-[2-[[2-[[1-[2-[[2-[[5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[3-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NCC(=O)NC(CO)C(=O)NC(CS)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(=O)N)N

DOS

IR

Vibrations