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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide

C71H94Cl2N12O12S2 — CID 159867660

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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide

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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 159867660) has the molecular formula C71H94Cl2N12O12S2 and a molecular weight of 1442.64 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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 159867660
• Molecular Formula: C71H94Cl2N12O12S2
• Molecular Weight: 1442.64 g/mol
• Exact Mass: 1440.59
• IUPAC Name: 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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: 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.CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5C6(CC6)C56CC6)C4=O)nc3Cl)n2)CN1
• InChI: InChI=1S/C38H51ClN6O7S.C33H43ClN6O5S/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;1-31(2)19-21(20-36-31)5-4-16-35-25-6-3-7-27(37-25)46(43,44)39-29(41)22-8-9-26(38-28(22)34)40-17-10-23(30(40)42)45-18-11-24-32(12-13-32)33(24)14-15-33/h6,9-12,24,26-27H,7-8,13-23H2,1-5H3,(H,40,41)(H,43,46);3,6-9,21,23-24,36H,4-5,10-20H2,1-2H3,(H,35,37)(H,39,41)/t24-,26?;21-,23?/m00/s1
• InChIKey: NRXZVLFYTYLBDD-QBIYQEDCSA-N
• XLogP: 10.71
• TPSA: 302.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.64
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide?

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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide (CID 159867660) 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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide.

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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide?

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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide 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.CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5C6(CC6)C56CC6)C4=O)nc3Cl)n2)CN1.

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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is NRXZVLFYTYLBDD-QBIYQEDCSA-N. The full InChI is InChI=1S/C38H51ClN6O7S.C33H43ClN6O5S/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;1-31(2)19-21(20-36-31)5-4-16-35-25-6-3-7-27(37-25)46(43,44)39-29(41)22-8-9-26(38-28(22)34)40-17-10-23(30(40)42)45-18-11-24-32(12-13-32)33(24)14-15-33/h6,9-12,24,26-27H,7-8,13-23H2,1-5H3,(H,40,41)(H,43,46);3,6-9,21,23-24,36H,4-5,10-20H2,1-2H3,(H,35,37)(H,39,41)/t24-,26?;21-,23?/m00/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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide?

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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 1442.64 g/mol, XLogP of 10.71, 26 rotatable bonds, 5 hydrogen bond donors, and 19 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;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 159867660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).