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

C32H47ClN4O8S — CID 166967772

IUPACtert-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
SMILESCOc1cc(Cl)cc2c1C[C@H](N1CCC[C@@H](NC(=O)OC(C)(C)C)C1)[C@H]2Oc1ccc(S(=O)(=O)NCCOCCOCCN)cc1
InChIInChI=1S/C32H47ClN4O8S/c1-32(2,3)45-31(38)36-23-6-5-13-37(21-23)28-20-26-27(18-22(33)19-29(26)41-4)30(28)44-24-7-9-25(10-8-24)46(39,40)35-12-15-43-17-16-42-14-11-34/h7-10,18-19,23,28,30,35H,5-6,11-17,20-21,34H2,1-4H3,(H,36,38)/t23-,28+,30+/m1/s1
InChIKeyILIVRTASTSVQOD-SLTKKEMYSA-N
MW683.27 g/mol
LogP3.65
Rot. Bonds15

About 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

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 (PubChem CID 166967772) has the molecular formula C32H47ClN4O8S and a molecular weight of 683.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166967772
Molecular FormulaC32H47ClN4O8S
Molecular Weight683.27 g/mol
Exact Mass682.28
IUPAC Nametert-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
SMILESCOc1cc(Cl)cc2c1C[C@H](N1CCC[C@@H](NC(=O)OC(C)(C)C)C1)[C@H]2Oc1ccc(S(=O)(=O)NCCOCCOCCN)cc1
InChIInChI=1S/C32H47ClN4O8S/c1-32(2,3)45-31(38)36-23-6-5-13-37(21-23)28-20-26-27(18-22(33)19-29(26)41-4)30(28)44-24-7-9-25(10-8-24)46(39,40)35-12-15-43-17-16-42-14-11-34/h7-10,18-19,23,28,30,35H,5-6,11-17,20-21,34H2,1-4H3,(H,36,38)/t23-,28+,30+/m1/s1
InChIKeyILIVRTASTSVQOD-SLTKKEMYSA-N
XLogP3.65
TPSA150.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.27
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
[(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
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
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-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
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
tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate
CID 153283796
4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide
CID 165164574
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
1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
CID 155047238
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]-6-chloro-4-methoxy-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]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate (CID 166967772) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(Cl)cc2c1C[C@H](N1CCC[C@@H](NC(=O)OC(C)(C)C)C1)[C@H]2Oc1ccc(S(=O)(=O)NCCOCCOCCN)cc1.
What is the InChIKey of 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?
The InChIKey is ILIVRTASTSVQOD-SLTKKEMYSA-N. The full InChI is InChI=1S/C32H47ClN4O8S/c1-32(2,3)45-31(38)36-23-6-5-13-37(21-23)28-20-26-27(18-22(33)19-29(26)41-4)30(28)44-24-7-9-25(10-8-24)46(39,40)35-12-15-43-17-16-42-14-11-34/h7-10,18-19,23,28,30,35H,5-6,11-17,20-21,34H2,1-4H3,(H,36,38)/t23-,28+,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 683.27 g/mol, XLogP of 3.65, 15 rotatable bonds, 3 hydrogen bond donors, and 10 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]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 166967772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).