Geometry & MOs

Info

ID:

298987

PubChem CID:

117665404

Reduced:

BrSO11N36C70H125 (1)

Stoich.:

ABC11D36E70F125 (1)

Weight, g/mol:

2152.6317

ΔHf, kcal/mol:

-411.22

Dipole, Da:

19.88

IP(EA), eV:

 -8.85(-2.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-6-amino-2-[[5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[6-[[(2R)-5-carbamimidamido-2-[6-[[2-(4,5,6,7-tetraiodo-1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]hexanoylamino]pentanoyl]amino]hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanamide

Drug info:

PubChemData

Smile

C1=C(C=NC2=C1SC3=C2N=C(NC3=O)CNCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N)Br

DOS

IR

Vibrations