(4S)-4-[3-[[6-[[2-chloro-6-[(3S)-3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

C32H45ClN6O7S — CID 139416263

IUPAC(4S)-4-[3-[[6-[[2-chloro-6-[(3S)-3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)CCCO[C@H]1CCN(c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CN(C(=O)O)C(C)(C)C4)n3)c(Cl)n2)C1=O
InChIInChI=1S/C32H45ClN6O7S/c1-31(2,3)15-8-18-46-23-14-17-38(29(23)41)25-13-12-22(27(33)36-25)28(40)37-47(44,45)26-11-6-10-24(35-26)34-16-7-9-21-19-32(4,5)39(20-21)30(42)43/h6,10-13,21,23H,7-9,14-20H2,1-5H3,(H,34,35)(H,37,40)(H,42,43)/t21-,23-/m0/s1
InChIKeyIPSISCDPOHYHFT-GMAHTHKFSA-N
MW693.27 g/mol
LogP5.17
Rot. Bonds13

About (4S)-4-[3-[[6-[[2-chloro-6-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139416263) has the molecular formula C32H45ClN6O7S and a molecular weight of 693.27 g/mol. Its IUPAC name is (4S)-4-[3-[[6-[[2-chloro-6-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID139416263
Molecular FormulaC32H45ClN6O7S
Molecular Weight693.27 g/mol
Exact Mass692.28
IUPAC Name(4S)-4-[3-[[6-[[2-chloro-6-[(3S)-3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)CCCO[C@H]1CCN(c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CN(C(=O)O)C(C)(C)C4)n3)c(Cl)n2)C1=O
InChIInChI=1S/C32H45ClN6O7S/c1-31(2,3)15-8-18-46-23-14-17-38(29(23)41)25-13-12-22(27(33)36-25)28(40)37-47(44,45)26-11-6-10-24(35-26)34-16-7-9-21-19-32(4,5)39(20-21)30(42)43/h6,10-13,21,23H,7-9,14-20H2,1-5H3,(H,34,35)(H,37,40)(H,42,43)/t21-,23-/m0/s1
InChIKeyIPSISCDPOHYHFT-GMAHTHKFSA-N
XLogP5.17
TPSA171.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.27
LogP ≤ 55.17
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-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139416263) is (4S)-4-[3-[[6-[[2-chloro-6-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CC(C)(C)CCCO[C@H]1CCN(c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CN(C(=O)O)C(C)(C)C4)n3)c(Cl)n2)C1=O.
What is the InChIKey of (4S)-4-[3-[[6-[[2-chloro-6-[(3S)-3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is IPSISCDPOHYHFT-GMAHTHKFSA-N. The full InChI is InChI=1S/C32H45ClN6O7S/c1-31(2,3)15-8-18-46-23-14-17-38(29(23)41)25-13-12-22(27(33)36-25)28(40)37-47(44,45)26-11-6-10-24(35-26)34-16-7-9-21-19-32(4,5)39(20-21)30(42)43/h6,10-13,21,23H,7-9,14-20H2,1-5H3,(H,34,35)(H,37,40)(H,42,43)/t21-,23-/m0/s1.
What are the key properties of (4S)-4-[3-[[6-[[2-chloro-6-[(3S)-3-(4,4-dimethylpentoxy)-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-[(3S)-3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 693.27 g/mol, XLogP of 5.17, 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-[(3S)-3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139416263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).