Geometry & MOs

Info

ID:	433528
PubChem CID:	135173667
Reduced:	S2F3N7O13C65H74 (1)
Stoich.:	A2B3C7D13E65F74 (1)
Weight, g/mol:	936.420397
ΔH_f, kcal/mol:	-520.34
Dipole, Da:	11.32
IP(EA), eV:	-8.59(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NCC2=C(C=C(C=C2)C(=C(C)C)SC=C)OCCOCCOCCOCCOCCOC3=CC=C(C=C3)C4=CC5=C(NC=C5C(=O)C6=C(C=CC(=C6F)NS(=O)(=O)N7CC[C@H](C7)F)F)N=C4)O)N8CC9=CC=CC=C9C8=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

CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NCC2=C(C=C(C=C2)C(=C(C)C)SC=C)OCCOCCOCCOCCOCCOC3=CC=C(C=C3)C4=CC5=C(NC=C5C(=O)C6=C(C=CC(=C6F)NS(=O)(=O)N7CC[C@H](C7)F)F)N=C4)O)N8CC9=CC=CC=C9C8=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)N1C[C@@H](C[C@H]1C(=O)NCC2=C(C=C(C=C2)C(=C(C)C)SC=C)OCCOCCOCCOCCOCCOC3=CC=C(C=C3)C4=CC5=C(NC=C5C(=O)C6=C(C=CC(=C6F)NS(=O)(=O)N7CC[C@H](C7)F)F)N=C4)O)N8CC9=CC=CC=C9C8=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):