Geometry & MOs

Info

ID:

17115

PubChem CID:

484573

Reduced:

S2N6O14C37H48 (1)

Stoich.:

A2B6C14D37E48 (1)

Weight, g/mol:

864.266993

ΔHf, kcal/mol:

-614.64

Dipole, Da:

15.28

IP(EA), eV:

 -8.96(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-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](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CS)C(=O)O

DOS

IR

Vibrations