Geometry & MOs

Info

ID:	428607
PubChem CID:	135167787
Reduced:	SN7O9C60H77 (1)
Stoich.:	AB7C9D60E77 (1)
Weight, g/mol:	560.318498
ΔH_f, kcal/mol:	-271.05
Dipole, Da:	9.42
IP(EA), eV:	-7.87(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(1S)-2-[(2S)-2-[4-(4-tert-butylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

Drug info:

PubChemData

Smile

CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3C)C)C)C4=CC=C(C=C4)OCCCOCCOC5=NOC(=C5)C(C(C)C)C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)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

CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3C)C)C)C4=CC=C(C=C4)OCCCOCCOC5=NOC(=C5)C(C(C)C)C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)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

CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3C)C)C)C4=CC=C(C=C4)OCCCOCCOC5=NOC(=C5)C(C(C)C)C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):