Geometry & MOs

Info

ID:

427404

PubChem CID:

135158396

Reduced:

SN13O14C69H101 (1)

Stoich.:

AB13C14D69E101 (1)

Weight, g/mol:

599.339293

ΔHf, kcal/mol:

-553.4

Dipole, Da:

2.32

IP(EA), eV:

 -8.75(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3R)-3-[[2-[(1R)-4-methyl-3-[[(3S)-3-methylpentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

Drug info:

PubChemData

Smile

CCCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H]2C[C@H](C3=C(C2)C=CC(=C3)O)C(=O)NNC(=O)OCC4=CC=C(C=C4)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@@H](C(C)C)NC(=O)CCCCCN5C(=O)C=CC5=O)OCCC)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]6CCCCN6C

DOS

IR

Vibrations