Geometry & MOs

Info

ID:

435062

PubChem CID:

135179391

Reduced:

S3N12O12C83H104 (1)

Stoich.:

A3B12C12D83E104 (1)

Weight, g/mol:

1151.624182

ΔHf, kcal/mol:

-432.71

Dipole, Da:

8.55

IP(EA), eV:

 -9.12(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-cyclopentyl-6-[4-[[4-[2-[3-[3-[2-[[3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]ethyl]piperazin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]indole-4-carboxamide

Drug info:

PubChemData

Smile

CCC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=C(C4=O)C=C(C=C5)O[C@@H]6C[C@H](N(C6)C(=O)[C@H](C(C)(C)C)NC(=O)C(C)(C)C)C(=O)NCC7=CC=C(C=C7)C8=C(N=CS8)C)OC(C)CC(=O)N[C@H](C(=O)N9C[C@@H](C[C@H]9C(=O)NCC1=CC=C(C=C1)C1=C(N=CS1)C)O)C(C)(C)C

DOS

IR

Vibrations