Geometry & MOs

Info

ID:

79511

PubChem CID:

49786948

Reduced:

P3N15O23C39H50 (1)

Stoich.:

A3B15C23D39E50 (1)

Weight, g/mol:

1144.591695

ΔHf, kcal/mol:

-1021.74

Dipole, Da:

19.86

IP(EA), eV:

 -9.33(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-2-(2-nitrophenyl)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-nitrophenyl)propanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C6NC(=NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C9NC(=NC1=O)N)O

DOS

IR

Vibrations