Geometry & MOs

Info

ID:

336608

PubChem CID:

127255615

Reduced:

O7N8C23H32 (1)

Stoich.:

A7B8C23D32 (1)

Weight, g/mol:

1344.773348

ΔHf, kcal/mol:

-173.4

Dipole, Da:

9.83

IP(EA), eV:

 -9.23(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)[N+](=O)[O-])N([C@@H](CCCN=C(N)N)C(=O)N)C(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3

DOS

IR

Vibrations