Geometry & MOs

Info

ID:

445111

PubChem CID:

135264551

Reduced:

S2O4N5C41H61 (1)

Stoich.:

A2B4C5D41E61 (1)

Weight, g/mol:

702.429111

ΔHf, kcal/mol:

-156.71

Dipole, Da:

3.84

IP(EA), eV:

 -7.87(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-[4-[N-methylidene-N'-[(E)-2-[4-(4-propylcyclohexyl)piperidin-1-yl]prop-1-enyl]carbamimidoyl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide

Drug info:

PubChemData

Smile

CCCC1CCC(CC1)C2CCN(CC2)/C(=C/N=C(C3=CC=C(C=C3)CC(C(=O)NS(=O)(=O)C(C)(C)C)NC(=O)C4=CC=C(S4)C(C)(C)C)N=C)/C

DOS

IR

Vibrations