2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide

C32H41N9O5S — CID 131977616

IUPAC2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(CNC(=O)CNC(=O)c1cccc(NC2=NCCN2C2=NCCN2)c1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N9O5S/c1-21(38-30(44)28-22-10-12-25(13-11-22)41(28)47(45,46)26-8-3-2-4-9-26)19-36-27(42)20-37-29(43)23-6-5-7-24(18-23)39-32-35-16-17-40(32)31-33-14-15-34-31/h2-9,18,21-22,25,28H,10-17,19-20H2,1H3,(H,33,34)(H,35,39)(H,36,42)(H,37,43)(H,38,44)
InChIKeyPKBGSBOQHRAXIV-UHFFFAOYSA-N
MW663.81 g/mol
LogP0.71
Rot. Bonds10

About 2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide

2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 131977616) has the molecular formula C32H41N9O5S and a molecular weight of 663.81 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID131977616
Molecular FormulaC32H41N9O5S
Molecular Weight663.81 g/mol
Exact Mass663.30
IUPAC Name2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(CNC(=O)CNC(=O)c1cccc(NC2=NCCN2C2=NCCN2)c1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N9O5S/c1-21(38-30(44)28-22-10-12-25(13-11-22)41(28)47(45,46)26-8-3-2-4-9-26)19-36-27(42)20-37-29(43)23-6-5-7-24(18-23)39-32-35-16-17-40(32)31-33-14-15-34-31/h2-9,18,21-22,25,28H,10-17,19-20H2,1H3,(H,33,34)(H,35,39)(H,36,42)(H,37,43)(H,38,44)
InChIKeyPKBGSBOQHRAXIV-UHFFFAOYSA-N
XLogP0.71
TPSA176.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.81
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

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Related Compounds

methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate
CID 138632600
2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetic acid
CID 21306708
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9301531
(3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid
CID 72948604
(3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 72948600
(2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 131977646
3-(dimethylsulfamoyl)-N-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl]benzamide
CID 8624154
3-(diethylsulfamoyl)-N-[2-[2-(methylamino)propylamino]-2-oxoethyl]benzamide;hydrochloride
CID 120827304
3-(benzenesulfonamido)-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 18137070
N-(2-anilino-2-oxoethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 112507310
3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 22608360
1-(benzenesulfonyl)-N-[2-(4,5-dihydro-1H-imidazol-2-yl)phenyl]piperidine-4-carboxamide
CID 82253153

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of 2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide (CID 131977616) is 2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide is CC(CNC(=O)CNC(=O)c1cccc(NC2=NCCN2C2=NCCN2)c1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is PKBGSBOQHRAXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O5S/c1-21(38-30(44)28-22-10-12-25(13-11-22)41(28)47(45,46)26-8-3-2-4-9-26)19-36-27(42)20-37-29(43)23-6-5-7-24(18-23)39-32-35-16-17-40(32)31-33-14-15-34-31/h2-9,18,21-22,25,28H,10-17,19-20H2,1H3,(H,33,34)(H,35,39)(H,36,42)(H,37,43)(H,38,44).
What are the key properties of 2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide?
2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 663.81 g/mol, XLogP of 0.71, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 131977616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).