Geometry & MOs

Info

ID:

215718

PubChem CID:

85085144

Reduced:

SN13O13C62H89 (1)

Stoich.:

AB13C13D62E89 (1)

Weight, g/mol:

1256.464917

ΔHf, kcal/mol:

-532.21

Dipole, Da:

5.41

IP(EA), eV:

 -8.87(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[4-amino-1-[[1-[[1-[[1-[[1-[[1-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)NS(=O)(=O)C5=C(C(=C(C=C5C)OC)C)C)NC(=O)CCCCCN

DOS

IR

Vibrations