Geometry & MOs

Info

ID:

16922

PubChem CID:

480144

Reduced:

SO12N32C64H124 (1)

Stoich.:

AB12C32D64E124 (1)

Weight, g/mol:

1564.979719

ΔHf, kcal/mol:

-431.02

Dipole, Da:

22.67

IP(EA), eV:

 -7.38(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[(2S,5S,8S,11S,14S)-5,8-bis(4-aminobutyl)-2,11,14-tris[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,22,28-heptaoxo-1,4,7,10,13,16,21-heptazacyclooctacos-16-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanamide

Drug info:

PubChemData

Smile

C1CCC(=O)NCCCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC1)CCCN=C(N)N)CCCCN)CCCCN)CCCN=C(N)N)CCCN=C(N)N)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N

DOS

IR

Vibrations