Geometry & MOs

Info

ID:

161189

PubChem CID:

57391002

Reduced:

S2N5O9C40H61 (1)

Stoich.:

A2B5C9D40E61 (1)

Weight, g/mol:

783.424085

ΔHf, kcal/mol:

-409.6

Dipole, Da:

7.3

IP(EA), eV:

 -8.66(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[but-3-enyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N(CSCCO)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C

DOS

IR

Vibrations