Geometry & MOs

Info

ID:

223064

PubChem CID:

85334385

Reduced:

S2O11N13C50H73 (1)

Stoich.:

A2B11C13D50E73 (1)

Weight, g/mol:

1099.525801

ΔHf, kcal/mol:

-451.28

Dipole, Da:

15.14

IP(EA), eV:

 -8.6(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-amino-2-[[2-[[2-[[1-[2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CS)N

DOS

IR

Vibrations