(4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid

C34H43ClN6O7S — CID 139416317

IUPAC(4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CC[C@@H](OCCC5C6(CC6)C56CC6)C4=O)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C34H43ClN6O7S/c1-32(2)19-21(20-41(32)31(44)45)5-4-16-36-25-6-3-7-27(37-25)49(46,47)39-29(42)22-8-9-26(38-28(22)35)40-17-10-23(30(40)43)48-18-11-24-33(12-13-33)34(24)14-15-34/h3,6-9,21,23-24H,4-5,10-20H2,1-2H3,(H,36,37)(H,39,42)(H,44,45)/t21-,23+/m0/s1
InChIKeyLFZLQEFFLKRQFD-JTHBVZDNSA-N
MW715.27 g/mol
LogP4.92
Rot. Bonds13

About (4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid

(4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid (PubChem CID 139416317) has the molecular formula C34H43ClN6O7S and a molecular weight of 715.27 g/mol. Its IUPAC name is (4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid
PubChem CID139416317
Molecular FormulaC34H43ClN6O7S
Molecular Weight715.27 g/mol
Exact Mass714.26
IUPAC Name(4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CC[C@@H](OCCC5C6(CC6)C56CC6)C4=O)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C34H43ClN6O7S/c1-32(2)19-21(20-41(32)31(44)45)5-4-16-36-25-6-3-7-27(37-25)49(46,47)39-29(42)22-8-9-26(38-28(22)35)40-17-10-23(30(40)43)48-18-11-24-33(12-13-33)34(24)14-15-34/h3,6-9,21,23-24H,4-5,10-20H2,1-2H3,(H,36,37)(H,39,42)(H,44,45)/t21-,23+/m0/s1
InChIKeyLFZLQEFFLKRQFD-JTHBVZDNSA-N
XLogP4.92
TPSA171.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.27
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid?
The IUPAC name of (4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid (CID 139416317) is (4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid.
What is the SMILES notation for (4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid?
The canonical SMILES for (4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid is CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CC[C@@H](OCCC5C6(CC6)C56CC6)C4=O)nc3Cl)n2)CN1C(=O)O.
What is the InChIKey of (4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid?
The InChIKey is LFZLQEFFLKRQFD-JTHBVZDNSA-N. The full InChI is InChI=1S/C34H43ClN6O7S/c1-32(2)19-21(20-41(32)31(44)45)5-4-16-36-25-6-3-7-27(37-25)49(46,47)39-29(42)22-8-9-26(38-28(22)35)40-17-10-23(30(40)43)48-18-11-24-33(12-13-33)34(24)14-15-34/h3,6-9,21,23-24H,4-5,10-20H2,1-2H3,(H,36,37)(H,39,42)(H,44,45)/t21-,23+/m0/s1.
What are the key properties of (4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid?
(4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid has a molecular weight of 715.27 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[[6-[[2-chloro-6-[(3R)-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-carboxylic acid is sourced from PubChem (CID 139416317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).