Geometry & MOs

Info

ID:

222998

PubChem CID:

85333759

Reduced:

N10O13C36H52 (1)

Stoich.:

A10B13C36D52 (1)

Weight, g/mol:

839.486502

ΔHf, kcal/mol:

-592.7

Dipole, Da:

8.88

IP(EA), eV:

 -8.53(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[2-[[3-carboxy-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CN

DOS

IR

Vibrations