Geometry & MOs

Info

ID:	449688
PubChem CID:	135300659
Reduced:	SN4O6C24H32 (1)
Stoich.:	AB4C6D24E32 (1)
Weight, g/mol:	658.34386
ΔH_f, kcal/mol:	-238.59
Dipole, Da:	6.27
IP(EA), eV:	-8.44(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentyl]amino]phenyl]methyl 2,2-dimethylpropanoate

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

C[C@@H](CNC1=CC=C(C=C1)COC(=O)C(C)(C)S)NC(=O)[C@H](C)NC(=O)CCN2C(=O)C=CC2=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

C[C@@H](CNC1=CC=C(C=C1)COC(=O)C(C)(C)S)NC(=O)[C@H](C)NC(=O)CCN2C(=O)C=CC2=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):