Geometry & MOs

Info

ID:

223062

PubChem CID:

85334380

Reduced:

N12O19C46H70 (1)

Stoich.:

A12B19C46D70 (1)

Weight, g/mol:

1094.608408

ΔHf, kcal/mol:

-899.26

Dipole, Da:

6.09

IP(EA), eV:

 -9.68(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[4-amino-2-[[2-[[1-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CO)NC(=O)C(C)N

DOS

IR

Vibrations