Geometry & MOs

Info

ID:

340118

PubChem CID:

127262127

Reduced:

S2N6O6C29H40 (1)

Stoich.:

A2B6C6D29E40 (1)

Weight, g/mol:

628.304304

ΔHf, kcal/mol:

-231.14

Dipole, Da:

9.36

IP(EA), eV:

 -8.49(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-propylamino]-4-methylsulfanylbutanamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCSC)C(=O)N)SC)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

DOS

IR

Vibrations