Geometry & MOs

Info

ID:

336589

PubChem CID:

127255596

Reduced:

S2O5N9C19H19 (1)

Stoich.:

A2B5C9D19E19 (1)

Weight, g/mol:

1303.660795

ΔHf, kcal/mol:

19.39

Dipole, Da:

4.06

IP(EA), eV:

 -7.52(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-5-[[amino-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]methylidene]amino]pentanoic acid

Drug info:

PubChemData

Smile

CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN4C=CN5C4=CC=C[NH2+]5)C(=O)[O-]

DOS

IR

Vibrations