Geometry & MOs

Info

ID:

84022

PubChem CID:

49863364

Reduced:

N2P6C17O31H39 (1)

Stoich.:

A2B6C17D31E39 (1)

Weight, g/mol:

1951.014509

ΔHf, kcal/mol:

-1701.53

Dipole, Da:

6.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.778787

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoic acid

Drug info:

PubChemData

Smile

C(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)NC(=O)NCCO[C@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2OP(=O)(O)O)O)O[P+](O)(O)O)OP(=O)(O)O)O

DOS

IR

Vibrations