Geometry & MOs

Info

ID:

426122

PubChem CID:

135140823

Reduced:

F2N10O11C48H60 (1)

Stoich.:

A2B10C11D48E60 (1)

Weight, g/mol:

1030.508795

ΔHf, kcal/mol:

-523.52

Dipole, Da:

9.07

IP(EA), eV:

 -8.78(-1.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[2-[(2-aminoacetyl)amino]ethylamino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CCC(=O)NCCNC(=O)[C@H](CCN([C@@H](C1=CC(=CN1CC2=CC=CC=C2)C3=C(C=CC(=C3)F)F)C(C)(C)C)C(=O)CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)CNC(=O)CN4C(=O)C=CC4=O

DOS

IR

Vibrations