Geometry & MOs

Info

ID:	444851
PubChem CID:	135263750
Reduced:	FS2N6O7H53C55 (1)
Stoich.:	AB2C6D7E53F55 (1)
Weight, g/mol:	480.19619
ΔH_f, kcal/mol:	-151.59
Dipole, Da:	6.32
IP(EA), eV:	-8.62(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CC4=CC=C(C=C4)C5=NN(C=C5)CCOC6=CC=C(C=C6)OC7=C(SC8=C7C=CC(=C8)O)C9=CC=C(C=C9)F)O

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

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CC4=CC=C(C=C4)C5=NN(C=C5)CCOC6=CC=C(C=C6)OC7=C(SC8=C7C=CC(=C8)O)C9=CC=C(C=C9)F)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

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CC4=CC=C(C=C4)C5=NN(C=C5)CCOC6=CC=C(C=C6)OC7=C(SC8=C7C=CC(=C8)O)C9=CC=C(C=C9)F)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):