Geometry & MOs

Info

ID:

144162

PubChem CID:

53324456

Reduced:

ClON2C17H27 (1)

Stoich.:

ABC2D17E27 (1)

Weight, g/mol:

2491.195194

ΔHf, kcal/mol:

-40.04

Dipole, Da:

9.94

IP(EA), eV:

-8.19(0.29)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2CC[N+]3(CCCCCC3)CC2.[Cl-]

DOS

IR

Vibrations