Geometry & MOs

Info

ID:

328311

PubChem CID:

126700660

Reduced:

BrN5O5C21H22 (1)

Stoich.:

AB5C5D21E22 (1)

Weight, g/mol:

1249.410971

ΔHf, kcal/mol:

-118.01

Dipole, Da:

9.9

IP(EA), eV:

 -8.2(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2-[[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]propanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1=NC2=C(O1)C=CC(=N2)C(=O)NC3=C4C(=CC(=C3)Br)OCCCN4

DOS

IR

Vibrations