tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C38H51ClN6O7S — CID 152713395

IUPACtert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-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(OCCC5C6(CC6)C56CC6)C4=O)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C38H51ClN6O7S/c1-35(2,3)52-34(48)45-23-24(22-36(45,4)5)8-7-19-40-28-9-6-10-30(41-28)53(49,50)43-32(46)25-11-12-29(42-31(25)39)44-20-13-26(33(44)47)51-21-14-27-37(15-16-37)38(27)17-18-38/h6,9-12,24,26-27H,7-8,13-23H2,1-5H3,(H,40,41)(H,43,46)/t24-,26?/m0/s1
InChIKeyZUBVCGMAJGEMRZ-QSAPEBAKSA-N
MW771.38 g/mol
LogP6.18
Rot. Bonds13

About tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 152713395) has the molecular formula C38H51ClN6O7S and a molecular weight of 771.38 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID152713395
Molecular FormulaC38H51ClN6O7S
Molecular Weight771.38 g/mol
Exact Mass770.32
IUPAC Nametert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-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(OCCC5C6(CC6)C56CC6)C4=O)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C38H51ClN6O7S/c1-35(2,3)52-34(48)45-23-24(22-36(45,4)5)8-7-19-40-28-9-6-10-30(41-28)53(49,50)43-32(46)25-11-12-29(42-31(25)39)44-20-13-26(33(44)47)51-21-14-27-37(15-16-37)38(27)17-18-38/h6,9-12,24,26-27H,7-8,13-23H2,1-5H3,(H,40,41)(H,43,46)/t24-,26?/m0/s1
InChIKeyZUBVCGMAJGEMRZ-QSAPEBAKSA-N
XLogP6.18
TPSA160.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.38
LogP ≤ 56.18
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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 152713395) is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-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(OCCC5C6(CC6)C56CC6)C4=O)nc3Cl)n2)CC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is ZUBVCGMAJGEMRZ-QSAPEBAKSA-N. The full InChI is InChI=1S/C38H51ClN6O7S/c1-35(2,3)52-34(48)45-23-24(22-36(45,4)5)8-7-19-40-28-9-6-10-30(41-28)53(49,50)43-32(46)25-11-12-29(42-31(25)39)44-20-13-26(33(44)47)51-21-14-27-37(15-16-37)38(27)17-18-38/h6,9-12,24,26-27H,7-8,13-23H2,1-5H3,(H,40,41)(H,43,46)/t24-,26?/m0/s1.
What are the key properties of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 771.38 g/mol, XLogP of 6.18, 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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 152713395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).