Geometry & MOs

Info

ID:

17328

PubChem CID:

493006

Reduced:

SO11N15C50H93 (1)

Stoich.:

AB11C15D50E93 (1)

Weight, g/mol:

1111.68997

ΔHf, kcal/mol:

-602.16

Dipole, Da:

10.87

IP(EA), eV:

 -9.27(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S)-6-amino-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]hexanoyl]amino]butanediamide

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](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N

DOS

IR

Vibrations