Geometry & MOs

Info

ID:

12847

PubChem CID:

146805

Reduced:

SN13O14C39H65 (1)

Stoich.:

AB13C14D39E65 (1)

Weight, g/mol:

971.449465

ΔHf, kcal/mol:

-655.94

Dipole, Da:

5.55

IP(EA), eV:

 -9.12(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)N

DOS

IR

Vibrations