Geometry & MOs

Info

ID:

428003

PubChem CID:

135165668

Reduced:

ClSO2N6H25C27 (1)

Stoich.:

ABC2D6E25F27 (1)

Weight, g/mol:

819.443181

ΔHf, kcal/mol:

31.83

Dipole, Da:

2.12

IP(EA), eV:

 -9.14(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=NC3=C(S2)CN(C3)C=O)C4=C(C(=CC=C4)NC(=O)C5=NC6=C(N5C)CCNC6)Cl

DOS

IR

Vibrations