Geometry & MOs

Info

ID:	16561
PubChem CID:	472721
Reduced:	N4O7C34H50 (1)
Stoich.:	A4B7C34D50 (1)
Weight, g/mol:	626.36795
ΔH_f, kcal/mol:	-308.07
Dipole, Da:	4.54
IP(EA), eV:	-8.63(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(2S,3S,5R)-5-(1,3-benzodioxol-5-ylmethyl)-6-[[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

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(C)[C@@H](C(=O)NCCN(C)C)NC(=O)[C@H](CC1=CC2=C(C=C1)OCO2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O

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(C)[C@@H](C(=O)NCCN(C)C)NC(=O)[C@H](CC1=CC2=C(C=C1)OCO2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):