Geometry & MOs

Info

ID:

47508

PubChem CID:

10533628

Reduced:

NPO12C45H84 (1)

Stoich.:

ABC12D45E84 (1)

Weight, g/mol:

862.438904

ΔHf, kcal/mol:

-693.73

Dipole, Da:

14.61

IP(EA), eV:

 -9.72(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[N'-[(4-fluoro-3-phenoxyphenyl)methyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(/C=C/[C@H]1COC(O1)(C)C)OC2CCCCO2

DOS

IR

Vibrations