Geometry & MOs

Info

ID:

161725

PubChem CID:

57392453

Reduced:

SN6O9C34H50 (1)

Stoich.:

AB6C9D34E50 (1)

Weight, g/mol:

668.356734

ΔHf, kcal/mol:

-406.94

Dipole, Da:

4.23

IP(EA), eV:

 -8.98(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-4-methylpentanoyl]amino]-5-hydroxypent-2-enoate

Drug info:

PubChemData

Smile

CCOC(=O)/C=C/[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)NC(=O)C

DOS

IR

Vibrations