Geometry & MOs

Info

ID:

425646

PubChem CID:

135127119

Reduced:

N10O16C67H100 (1)

Stoich.:

A10B16C67D100 (1)

Weight, g/mol:

816.438155

ΔHf, kcal/mol:

-698.54

Dipole, Da:

2.49

IP(EA), eV:

 -9.01(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2,5-dioxopyrrolidin-1-yl) 7-[[1-[[(2S)-1-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-ethyl-3-methyl-7-oxoheptanoate

Drug info:

PubChemData

Smile

CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)C(=O)OCC2=CC=CC=C2)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O

DOS

IR

Vibrations