Geometry & MOs

Info

ID:

160639

PubChem CID:

57389292

Reduced:

SO11N12C40H62 (1)

Stoich.:

AB11C12D40E62 (1)

Weight, g/mol:

795.340767

ΔHf, kcal/mol:

-500.81

Dipole, Da:

13.08

IP(EA), eV:

 -9.02(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@@H]4CCCN4

DOS

IR

Vibrations