Geometry & MOs

Info

ID:

17614

PubChem CID:

507555

Reduced:

ClSN7O13C51H64 (1)

Stoich.:

ABC7D13E51F64 (1)

Weight, g/mol:

1049.397134

ΔHf, kcal/mol:

-539.76

Dipole, Da:

3.53

IP(EA), eV:

 -9.1(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(3-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)NCCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations