2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid

C20H27N3O9S2 — CID 3736910

IUPAC2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid
SMILESCOC(=O)C1CCCN1C(=O)C1CC(NS(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)O
InChIInChI=1S/C20H27N3O9S2/c1-31-20(28)14-4-2-7-23(14)19(27)15-10-13(21-34(29,30)18-5-3-9-33-18)6-8-22(15)16(24)11-32-12-17(25)26/h3,5,9,13-15,21H,2,4,6-8,10-12H2,1H3,(H,25,26)
InChIKeyLIAAVOSBXGBILZ-UHFFFAOYSA-N
MW517.58 g/mol
LogP-0.35
Rot. Bonds9

About 2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid

2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid (PubChem CID 3736910) has the molecular formula C20H27N3O9S2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid
PubChem CID3736910
Molecular FormulaC20H27N3O9S2
Molecular Weight517.58 g/mol
Exact Mass517.12
IUPAC Name2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid
SMILESCOC(=O)C1CCCN1C(=O)C1CC(NS(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)O
InChIInChI=1S/C20H27N3O9S2/c1-31-20(28)14-4-2-7-23(14)19(27)15-10-13(21-34(29,30)18-5-3-9-33-18)6-8-22(15)16(24)11-32-12-17(25)26/h3,5,9,13-15,21H,2,4,6-8,10-12H2,1H3,(H,25,26)
InChIKeyLIAAVOSBXGBILZ-UHFFFAOYSA-N
XLogP-0.35
TPSA159.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

2-[2-[(2S,4S)-2-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetate
CID 7134277
tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 55527058
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
N-propan-2-yl-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
CID 110822400
methyl 1-(2-thiophen-2-ylsulfanylacetyl)piperidine-2-carboxylate
CID 78986623
methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 70047932
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285222
ethyl 4-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 33170749
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 33348692
2-[2-(thiophen-2-ylsulfonylamino)ethoxy]acetic acid
CID 79457092
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid (CID 3736910) is 2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid is COC(=O)C1CCCN1C(=O)C1CC(NS(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid?
The InChIKey is LIAAVOSBXGBILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O9S2/c1-31-20(28)14-4-2-7-23(14)19(27)15-10-13(21-34(29,30)18-5-3-9-33-18)6-8-22(15)16(24)11-32-12-17(25)26/h3,5,9,13-15,21H,2,4,6-8,10-12H2,1H3,(H,25,26).
What are the key properties of 2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid?
2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid has a molecular weight of 517.58 g/mol, XLogP of -0.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 3736910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).