Geometry & MOs

Info

ID:

223097

PubChem CID:

85334506

Reduced:

SO10N12C60H80 (1)

Stoich.:

AB10C12D60E80 (1)

Weight, g/mol:

1161.70562

ΔHf, kcal/mol:

-383.44

Dipole, Da:

9.78

IP(EA), eV:

 -8.82(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C4CCCN4C(=O)C(CC5=CC=CC=C5)N

DOS

IR

Vibrations