Geometry & MOs

Info

ID:

314054

PubChem CID:

126620154

Reduced:

ClF2S2O6N9C48H52 (1)

Stoich.:

AB2C2D6E9F48G52 (1)

Weight, g/mol:

1117.545932

ΔHf, kcal/mol:

-187.15

Dipole, Da:

8.55

IP(EA), eV:

 -9.14(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]oxycyclobutyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCC(CCOC4=NOC(=C4)[C@@H](C(C)C)C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)(F)F)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations