Geometry & MOs

Info

ID:

311540

PubChem CID:

126593633

Reduced:

N11O13C62H113 (1)

Stoich.:

A11B13C62D113 (1)

Weight, g/mol:

937.65759

ΔHf, kcal/mol:

-718.08

Dipole, Da:

5.92

IP(EA), eV:

 -9.37(0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[butanoyl(methyl)amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-N,4-dimethylpentanamide

Drug info:

PubChemData

Smile

CC[C@@H](C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)NC)NC(=O)C([C@@H]([C@H](C)C/C=C/C)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CCC(C)C

DOS

IR

Vibrations