Geometry & MOs

Info

ID:

316423

PubChem CID:

126630891

Reduced:

N5H63C89 (1)

Stoich.:

A5B63C89 (1)

Weight, g/mol:

555.34207

ΔHf, kcal/mol:

350.08

Dipole, Da:

3.02

IP(EA), eV:

 -7.9(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-benzyl-4-[(E)-prop-1-enyl]piperidine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C4=C(C=C3)N(C5=CC=CC=C54)C6=CC=C(C=C6)C7=CC8=C(C=C7)N=C(N=C8C9=CC(=CC=C9)N1C2=C(C3=CC=CC=C31)C1=C(C=C2)C2=CC=CC=C2C1(C)C)C1=CC(=CC=C1)N1C2=C(C3=CC=CC=C31)C1=C(C=C2)C2=CC=CC=C2C1(C)C)C

DOS

IR

Vibrations