Geometry & MOs

Info

ID:

17326

PubChem CID:

493004

Reduced:

SO10N14C51H96 (1)

Stoich.:

AB10C14D51E96 (1)

Weight, g/mol:

1096.715457

ΔHf, kcal/mol:

-572.76

Dipole, Da:

11.81

IP(EA), eV:

 -9.06(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S,18S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-18-propan-2-yl-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide

Drug info:

PubChemData

Smile

CC(C)[C@H]1C(=O)NCCCCCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)N1)CCCCN)CCCCN)CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N

DOS

IR

Vibrations