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

C37H44N4O6S — CID 129275305

IUPACtert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate
SMILESCc1ccccc1-c1cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCN(OC(=O)OC(C)(C)C)C[C@@H]4c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C37H44N4O6S/c1-25-10-8-9-13-31(25)33-22-28-16-19-30(23-32(28)38-33)48(44,45)39-29-17-14-27(15-18-29)35(42)41-21-20-40(47-36(43)46-37(2,3)4)24-34(41)26-11-6-5-7-12-26/h5-13,16,19,22-23,27,29,34,38-39H,14-15,17-18,20-21,24H2,1-4H3/t27?,29?,34-/m1/s1
InChIKeyLAXCCTDLZTZGCL-DKSKKSCTSA-N
MW672.85 g/mol
LogP6.73
Rot. Bonds7

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

tert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate (PubChem CID 129275305) has the molecular formula C37H44N4O6S and a molecular weight of 672.85 g/mol. Its IUPAC name is tert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate
PubChem CID129275305
Molecular FormulaC37H44N4O6S
Molecular Weight672.85 g/mol
Exact Mass672.30
IUPAC Nametert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate
SMILESCc1ccccc1-c1cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCN(OC(=O)OC(C)(C)C)C[C@@H]4c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C37H44N4O6S/c1-25-10-8-9-13-31(25)33-22-28-16-19-30(23-32(28)38-33)48(44,45)39-29-17-14-27(15-18-29)35(42)41-21-20-40(47-36(43)46-37(2,3)4)24-34(41)26-11-6-5-7-12-26/h5-13,16,19,22-23,27,29,34,38-39H,14-15,17-18,20-21,24H2,1-4H3/t27?,29?,34-/m1/s1
InChIKeyLAXCCTDLZTZGCL-DKSKKSCTSA-N
XLogP6.73
TPSA121.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.85
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate?
The IUPAC name of tert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate (CID 129275305) is tert-butyl [(3S)-4-[4-[[2-(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-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate?
The canonical SMILES for tert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate is Cc1ccccc1-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-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate?
The InChIKey is LAXCCTDLZTZGCL-DKSKKSCTSA-N. The full InChI is InChI=1S/C37H44N4O6S/c1-25-10-8-9-13-31(25)33-22-28-16-19-30(23-32(28)38-33)48(44,45)39-29-17-14-27(15-18-29)35(42)41-21-20-40(47-36(43)46-37(2,3)4)24-34(41)26-11-6-5-7-12-26/h5-13,16,19,22-23,27,29,34,38-39H,14-15,17-18,20-21,24H2,1-4H3/t27?,29?,34-/m1/s1.
What are the key properties of tert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate?
tert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate has a molecular weight of 672.85 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate is sourced from PubChem (CID 129275305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).