Geometry & MOs

Info

ID:	322854
PubChem CID:	126671461
Reduced:	ClSO5N12C53H57 (1)
Stoich.:	ABC5D12E53F57 (1)
Weight, g/mol:	1007.403163
ΔH_f, kcal/mol:	-12.61
Dipole, Da:	7.04
IP(EA), eV:	-9.04(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-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]cyclobutyl]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CC(C4)OC5=NC=CC(=C5)C6=CN(N=C6)C(C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](C)C8=CC=C(C=C8)N9C=CN=C9C)O)C1=CC=C(C=C1)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](C3=NN=C(N32)C)CC(=O)NC4CC(C4)OC5=NC=CC(=C5)C6=CN(N=C6)C(C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](C)C8=CC=C(C=C8)N9C=CN=C9C)O)C1=CC=C(C=C1)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](C3=NN=C(N32)C)CC(=O)NC4CC(C4)OC5=NC=CC(=C5)C6=CN(N=C6)C(C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](C)C8=CC=C(C=C8)N9C=CN=C9C)O)C1=CC=C(C=C1)Cl)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):