Geometry & MOs

Info

ID:

56999

PubChem CID:

22395201

Reduced:

S2O12N16C51H70 (1)

Stoich.:

A2B12C16D51E70 (1)

Weight, g/mol:

746.319496

ΔHf, kcal/mol:

-450.29

Dipole, Da:

12.71

IP(EA), eV:

 -8.52(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C(CS)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCCN=C(N)N)C(=O)O

DOS

IR

Vibrations