Geometry & MOs

Info

ID:	429338
PubChem CID:	135169307
Reduced:	SO5N8C29H38 (1)
Stoich.:	AB5C8D29E38 (1)
Weight, g/mol:	707.332585
ΔH_f, kcal/mol:	-148.18
Dipole, Da:	6.42
IP(EA), eV:	-9.45(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[5-(diaminomethylideneamino)pentanoylamino]pentanediamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(=O)N[C@@H](CCC(N)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC3=CC=CC=C3S2

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(=O)N[C@@H](CCC(N)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC3=CC=CC=C3S2

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):