Geometry & MOs

Info

ID:

315212

PubChem CID:

126625045

Reduced:

SN5O5C33H47 (2)

Stoich.:

AB5C5D33E47 (2)

Weight, g/mol:

1250.717097

ΔHf, kcal/mol:

-391.84

Dipole, Da:

11.43

IP(EA), eV:

 -8.48(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-[6-(3-cycloundecylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)NC(=O)[C@H](CCCCN)NC(=O)CCCCCN3C(=O)CC(C3=O)S/C/4=C/C=C\C=C/C=C\C=C/C=C4)CC(C)C(=O)N)OC(=O)C)C(C)C)NC(=O)[C@H]5CCCCN5C

DOS

IR

Vibrations