Geometry & MOs

Info

ID:	323001
PubChem CID:	126671701
Reduced:	S2O8N9C57H69 (1)
Stoich.:	A2B8C9D57E69 (1)
Weight, g/mol:	1071.471053
ΔH_f, kcal/mol:	-211.86
Dipole, Da:	17.52
IP(EA), eV:	-7.69(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-ethylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2=NC(C3=NN=C(N3C4=C2C(=C(S4)C)C)C)CC(=O)NC5=CC=C(C=C5)OCCCOCCCOCC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)NCC7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)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

CCC1=CC=C(C=C1)C2=NC(C3=NN=C(N3C4=C2C(=C(S4)C)C)C)CC(=O)NC5=CC=C(C=C5)OCCCOCCCOCC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)NCC7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)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

CCC1=CC=C(C=C1)C2=NC(C3=NN=C(N3C4=C2C(=C(S4)C)C)C)CC(=O)NC5=CC=C(C=C5)OCCCOCCCOCC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)NCC7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):