tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate

C31H44Cl2N4O7S — CID 90077833

IUPACtert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)NCCOCCOCCN)cc2)C1
InChIInChI=1S/C31H44Cl2N4O7S/c1-31(2,3)44-30(38)36-22-5-4-12-37(20-22)28-19-25-26(17-21(32)18-27(25)33)29(28)43-23-6-8-24(9-7-23)45(39,40)35-11-14-42-16-15-41-13-10-34/h6-9,17-18,22,28-29,35H,4-5,10-16,19-20,34H2,1-3H3,(H,36,38)/t22-,28+,29+/m1/s1
InChIKeyRQZAOEYIEVTMTK-YDTRGFDASA-N
MW687.69 g/mol
LogP4.30
Rot. Bonds14

About tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate (PubChem CID 90077833) has the molecular formula C31H44Cl2N4O7S and a molecular weight of 687.69 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate
PubChem CID90077833
Molecular FormulaC31H44Cl2N4O7S
Molecular Weight687.69 g/mol
Exact Mass686.23
IUPAC Nametert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)NCCOCCOCCN)cc2)C1
InChIInChI=1S/C31H44Cl2N4O7S/c1-31(2,3)44-30(38)36-22-5-4-12-37(20-22)28-19-25-26(17-21(32)18-27(25)33)29(28)43-23-6-8-24(9-7-23)45(39,40)35-11-14-42-16-15-41-13-10-34/h6-9,17-18,22,28-29,35H,4-5,10-16,19-20,34H2,1-3H3,(H,36,38)/t22-,28+,29+/m1/s1
InChIKeyRQZAOEYIEVTMTK-YDTRGFDASA-N
XLogP4.30
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.69
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate
CID 166967772
[(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid
CID 118524147
tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate
CID 163407718
N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[methyl(propan-2-yl)amino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 153283871
1-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
CID 166967906
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
CID 139299353
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
CID 90077835
2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile
CID 87350882
1-[2-[2-[2-[[3-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
CID 174221102
4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide
CID 139393208
1-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea
CID 158954772
1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea
CID 159785961

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate (CID 90077833) is tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)NCCOCCOCCN)cc2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate?
The InChIKey is RQZAOEYIEVTMTK-YDTRGFDASA-N. The full InChI is InChI=1S/C31H44Cl2N4O7S/c1-31(2,3)44-30(38)36-22-5-4-12-37(20-22)28-19-25-26(17-21(32)18-27(25)33)29(28)43-23-6-8-24(9-7-23)45(39,40)35-11-14-42-16-15-41-13-10-34/h6-9,17-18,22,28-29,35H,4-5,10-16,19-20,34H2,1-3H3,(H,36,38)/t22-,28+,29+/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate has a molecular weight of 687.69 g/mol, XLogP of 4.30, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(1S,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 90077833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).