Geometry & MOs

Info

ID:

45203

PubChem CID:

10509292

Reduced:

N7O9C38H55 (1)

Stoich.:

A7B9C38D55 (1)

Weight, g/mol:

755.302724

ΔHf, kcal/mol:

-417.45

Dipole, Da:

10.08

IP(EA), eV:

 -8.89(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-5-[[(2S)-1-methoxy-4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-1-oxobutan-2-yl]amino]-2-[[4-[(2-methyl-4-oxo-1,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N

DOS

IR

Vibrations