Geometry & MOs

Info

ID:	322948
PubChem CID:	126671634
Reduced:	ClS2O7N9C49H62 (1)
Stoich.:	AB2C7D9E49F62 (1)
Weight, g/mol:	525.283886
ΔH_f, kcal/mol:	-212.28
Dipole, Da:	13.5
IP(EA), eV:	-8.88(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 2-[3-[4-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazin-1-yl]-3-oxopropoxy]acetate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3N2C(=NN3)C)CC(=O)NCCOCCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@H](C)C5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)C7=CC=C(C=C7)Cl)C

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(SC2=C1C(=N[C@H](C3N2C(=NN3)C)CC(=O)NCCOCCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@H](C)C5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)C7=CC=C(C=C7)Cl)C

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(SC2=C1C(=N[C@H](C3N2C(=NN3)C)CC(=O)NCCOCCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@H](C)C5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)C7=CC=C(C=C7)Cl)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):