Geometry & MOs

Info

ID:

161575

PubChem CID:

57392033

Reduced:

SN9O11C44H57 (1)

Stoich.:

AB9C11D44E57 (1)

Weight, g/mol:

997.364004

ΔHf, kcal/mol:

-427.94

Dipole, Da:

14.65

IP(EA), eV:

 -8.77(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

Drug info:

PubChemData

Smile

CCCCNC(CC1=CC(=CC=C1)O)C(=O)N(C)C(C)C(C(=O)N/C=C/2\C[C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)NC(=O)C(CCSC)NC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O

DOS

IR

Vibrations