Geometry & MOs

Info

ID:

45262

PubChem CID:

10510305

Reduced:

PN6O15C53H65 (1)

Stoich.:

AB6C15D53E65 (1)

Weight, g/mol:

1066.490397

ΔHf, kcal/mol:

-425.04

Dipole, Da:

5.95

IP(EA), eV:

 -8.84(-2.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S)-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]carbamoylamino]-2-aminopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1OCCCCNC(=O)OCC2=CC(=C(C=C2[N+](=O)[O-])OC)OC)N3C=CC(=O)NC3=O)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC

DOS

IR

Vibrations