Geometry & MOs

Info

ID:

223237

PubChem CID:

85334729

Reduced:

S3O13N20C56H96 (1)

Stoich.:

A3B13C20D56E96 (1)

Weight, g/mol:

1355.552426

ΔHf, kcal/mol:

-598.3

Dipole, Da:

3.65

IP(EA), eV:

 -8.71(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-[[2-[[3-carboxy-1-[[1-[[2-[[2-[2-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(CS)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations