tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C39H55ClN6O7S — CID 139399880

IUPACtert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5CCCCC56CC6)C4=O)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C39H55ClN6O7S/c1-37(2,3)53-36(49)46-25-26(24-38(46,4)5)10-9-21-41-30-12-8-13-32(42-30)54(50,51)44-34(47)28-14-15-31(43-33(28)40)45-22-16-29(35(45)48)52-23-17-27-11-6-7-18-39(27)19-20-39/h8,12-15,26-27,29H,6-7,9-11,16-25H2,1-5H3,(H,41,42)(H,44,47)/t26-,27?,29?/m0/s1
InChIKeySXMMUJZLHOBESP-JLBRLKOWSA-N
MW787.42 g/mol
LogP6.96
Rot. Bonds13

About tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139399880) has the molecular formula C39H55ClN6O7S and a molecular weight of 787.42 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139399880
Molecular FormulaC39H55ClN6O7S
Molecular Weight787.42 g/mol
Exact Mass786.35
IUPAC Nametert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5CCCCC56CC6)C4=O)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C39H55ClN6O7S/c1-37(2,3)53-36(49)46-25-26(24-38(46,4)5)10-9-21-41-30-12-8-13-32(42-30)54(50,51)44-34(47)28-14-15-31(43-33(28)40)45-22-16-29(35(45)48)52-23-17-27-11-6-7-18-39(27)19-20-39/h8,12-15,26-27,29H,6-7,9-11,16-25H2,1-5H3,(H,41,42)(H,44,47)/t26-,27?,29?/m0/s1
InChIKeySXMMUJZLHOBESP-JLBRLKOWSA-N
XLogP6.96
TPSA160.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.42
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139399880) is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5CCCCC56CC6)C4=O)nc3Cl)n2)CC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is SXMMUJZLHOBESP-JLBRLKOWSA-N. The full InChI is InChI=1S/C39H55ClN6O7S/c1-37(2,3)53-36(49)46-25-26(24-38(46,4)5)10-9-21-41-30-12-8-13-32(42-30)54(50,51)44-34(47)28-14-15-31(43-33(28)40)45-22-16-29(35(45)48)52-23-17-27-11-6-7-18-39(27)19-20-39/h8,12-15,26-27,29H,6-7,9-11,16-25H2,1-5H3,(H,41,42)(H,44,47)/t26-,27?,29?/m0/s1.
What are the key properties of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 787.42 g/mol, XLogP of 6.96, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139399880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).