tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate

C38H46N4O7S — CID 129275306

IUPACtert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate
SMILESCc1cc(CO)ccc1-c1cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCN(OC(=O)OC(C)(C)C)C[C@@H]4c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C38H46N4O7S/c1-25-20-26(24-43)10-17-32(25)34-21-29-13-16-31(22-33(29)39-34)50(46,47)40-30-14-11-28(12-15-30)36(44)42-19-18-41(49-37(45)48-38(2,3)4)23-35(42)27-8-6-5-7-9-27/h5-10,13,16-17,20-22,28,30,35,39-40,43H,11-12,14-15,18-19,23-24H2,1-4H3/t28?,30?,35-/m1/s1
InChIKeyAXPIAWJORZMJNG-OSYCYSEMSA-N
MW702.87 g/mol
LogP6.22
Rot. Bonds8

About tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate

tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate (PubChem CID 129275306) has the molecular formula C38H46N4O7S and a molecular weight of 702.87 g/mol. Its IUPAC name is tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate
PubChem CID129275306
Molecular FormulaC38H46N4O7S
Molecular Weight702.87 g/mol
Exact Mass702.31
IUPAC Nametert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate
SMILESCc1cc(CO)ccc1-c1cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCN(OC(=O)OC(C)(C)C)C[C@@H]4c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C38H46N4O7S/c1-25-20-26(24-43)10-17-32(25)34-21-29-13-16-31(22-33(29)39-34)50(46,47)40-30-14-11-28(12-15-30)36(44)42-19-18-41(49-37(45)48-38(2,3)4)23-35(42)27-8-6-5-7-9-27/h5-10,13,16-17,20-22,28,30,35,39-40,43H,11-12,14-15,18-19,23-24H2,1-4H3/t28?,30?,35-/m1/s1
InChIKeyAXPIAWJORZMJNG-OSYCYSEMSA-N
XLogP6.22
TPSA141.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.87
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate
CID 129275305
tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate
CID 90216946
3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide
CID 53236702
N-[4-(4-tert-butyl-2-phenylpiperazine-1-carbonyl)cyclohexyl]-1,2,3,4-tetrahydroquinoline-7-sulfonamide
CID 90217101
ethyl 4-[4-[[4-(2-phenylpiperazine-1-carbonyl)cyclohexyl]sulfamoyl]phenyl]benzoate
CID 77478338
tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 166967917
3-[4-[4-[[4-(3-phenylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid
CID 58292072
3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
CID 90096418
benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate
CID 90216812
methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate
CID 58291842
N-[4-(4-methoxypiperidine-1-carbonyl)cyclohexyl]-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 90217546
N-[4-(2,4-dimethylpiperazine-1-carbonyl)cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096762

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate?
The IUPAC name of tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate (CID 129275306) is tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate?
The canonical SMILES for tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate is Cc1cc(CO)ccc1-c1cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCN(OC(=O)OC(C)(C)C)C[C@@H]4c4ccccc4)CC3)cc2[nH]1.
What is the InChIKey of tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate?
The InChIKey is AXPIAWJORZMJNG-OSYCYSEMSA-N. The full InChI is InChI=1S/C38H46N4O7S/c1-25-20-26(24-43)10-17-32(25)34-21-29-13-16-31(22-33(29)39-34)50(46,47)40-30-14-11-28(12-15-30)36(44)42-19-18-41(49-37(45)48-38(2,3)4)23-35(42)27-8-6-5-7-9-27/h5-10,13,16-17,20-22,28,30,35,39-40,43H,11-12,14-15,18-19,23-24H2,1-4H3/t28?,30?,35-/m1/s1.
What are the key properties of tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate?
tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate has a molecular weight of 702.87 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate is sourced from PubChem (CID 129275306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).