Geometry & MOs

Info

ID:

56996

PubChem CID:

22395196

Reduced:

N13O13C48H69 (1)

Stoich.:

A13B13C48D69 (1)

Weight, g/mol:

958.563373

ΔHf, kcal/mol:

-561.46

Dipole, Da:

6.22

IP(EA), eV:

 -8.49(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations