Geometry & MOs

Info

ID:	161187
PubChem CID:	57390991
Reduced:	FN3O6H22C25 (1)
Stoich.:	AB3C6D22E25 (1)
Weight, g/mol:	831.427456
ΔH_f, kcal/mol:	-197.77
Dipole, Da:	8.54
IP(EA), eV:	-8.28(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butylsulfanylmethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

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

COC1=CC(=CC(=C1OC)OC)NC(=O)C2=CN(C3=C(C2=O)NC(=O)C=C3)CC4=CC=CC=C4F

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

COC1=CC(=CC(=C1OC)OC)NC(=O)C2=CN(C3=C(C2=O)NC(=O)C=C3)CC4=CC=CC=C4F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):