Geometry & MOs

Info

ID:

390979

PubChem CID:

135001970

Reduced:

SN12O18C56H100 (1)

Stoich.:

AB12C18D56E100 (1)

Weight, g/mol:

713.309449

ΔHf, kcal/mol:

-976.96

Dipole, Da:

7.08

IP(EA), eV:

 -8.72(0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2R)-2-[[(2R)-2-[[(2S)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)NC(CCCNC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC)NC(=O)[C@@H](CSCNC(=O)C)NC(=O)C

DOS

IR

Vibrations