Geometry & MOs

Info

ID:

443612

PubChem CID:

135259489

Reduced:

SN3O8C29H31 (1)

Stoich.:

AB3C8D29E31 (1)

Weight, g/mol:

1291.709762

ΔHf, kcal/mol:

-236.66

Dipole, Da:

8.3

IP(EA), eV:

 -9.1(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-5-(carbamoylamino)-N-[4-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]sulfamoyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N(C(=O)N2CC(C3=CC=CC=C3OC)OC4CC5(C4)COC5)C(C)(C)C(=O)O)C6=NC=CO6

DOS

IR

Vibrations