Geometry & MOs

Info

ID:

388960

PubChem CID:

134990761

Reduced:

SN5O5C21H27 (2)

Stoich.:

AB5C5D21E27 (2)

Weight, g/mol:

1050.405158

ΔHf, kcal/mol:

-375.29

Dipole, Da:

4.25

IP(EA), eV:

 -8.87(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@H](C(=O)NCC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSCC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)N

DOS

IR

Vibrations