Geometry & MOs

Info

ID:

17195

PubChem CID:

487454

Reduced:

SN3O7C34H46 (2)

Stoich.:

AB3C7D34E46 (2)

Weight, g/mol:

1280.611294

ΔHf, kcal/mol:

-620.88

Dipole, Da:

10.46

IP(EA), eV:

 -8.84(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (3S)-4-[[(2R)-1-ethoxy-3-[[(2R)-3-ethoxy-2-[[(2S)-2-[[(2S)-2-(nonanoylamino)-3-phenylpropanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-(nonanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoate

Drug info:

PubChemData

Smile

CCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)OCC2=CC=CC=C2)C(=O)N[C@@H](CSSC[C@@H](C(=O)OCC)NC(=O)[C@H](CC(=O)OCC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CCCCCCCC)C(=O)OCC

DOS

IR

Vibrations