Geometry & MOs

Info

ID:

147373

PubChem CID:

53787029

Reduced:

N6O11C40H64 (1)

Stoich.:

A6B11C40D64 (1)

Weight, g/mol:

804.463307

ΔHf, kcal/mol:

-552.61

Dipole, Da:

4.85

IP(EA), eV:

 -9.65(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-1-hydroxy-3-phenylpropyl]cyclopentanecarbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N([C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(C2CCCC2C(=O)N[C@H](C(C)C)C(=O)NC(C(C)C)C(=O)OC)O)C(=O)OC(C)(C)C)NC(=O)[C@H](CO)N

DOS

IR

Vibrations