Geometry & MOs

Info

ID:

229026

PubChem CID:

87566800

Reduced:

FN7O10C46H55 (2)

Stoich.:

AB7C10D46E55 (2)

Weight, g/mol:

1778.877139

ΔHf, kcal/mol:

-514.31

Dipole, Da:

34.97

IP(EA), eV:

 -7.45(-2.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-5-amino-1-[(2S,3S)-2-[4-[[N-[[4-[(2S,3S)-1-[(2S)-5-amino-2-[carboxy(methyl)amino]-3,3-dimethyl-5-oxopentanoyl]-3-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxopentan-2-yl]-methylcarbamic acid;[(2S)-1-[(2S)-2-carbamoyl-2-[5-[[N-[[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-4-methoxyphenyl]methyl]-4-fluoroanilino]methyl]-2-methoxyphenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1C)F)N([C@H]2[C@H](CCN2[C@@]3(C4=CC=C(CC(C3(C)C)C(=O)N)C=C4)C(=O)NC(=O)O)O)[C@H]5[C@H](CCN5[C@@]6(C7=CC=C(CC(C6(C)C)C(=O)N)C=C7)C(=O)NC(=O)O)O.CC1(C(CC2=CC(=C(C=C2)OC)[C@@]1(C(=O)NC(=O)[O-])N3CCCC3N(C4CCCN4[C@@]5(C6=C(C=CC(=C6)CC(C5(C)C)C(=O)N)OC)C(=O)NC(=O)[O-])C7=CC=C(C=C7)F)C(=O)N)C

DOS

IR

Vibrations