(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate

C22H26N4O9S2-2 — CID 11882145

IUPAC(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
SMILESO=C(N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCC(=O)N2C[C@@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)[O-])C1)C1CC1
InChIInChI=1S/C22H28N4O9S2/c27-17(25-10-13(8-15(25)21(30)31)23-20(29)12-3-4-12)5-6-18(28)26-11-14(9-16(26)22(32)33)24-37(34,35)19-2-1-7-36-19/h1-2,7,12-16,24H,3-6,8-11H2,(H,23,29)(H,30,31)(H,32,33)/p-2/t13-,14-,15-,16-/m0/s1
InChIKeyZZFXELMOFGGFTG-VGWMRTNUSA-L
MW554.60 g/mol
LogP-3.23
Rot. Bonds10

About (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate

(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate (PubChem CID 11882145) has the molecular formula C22H26N4O9S2-2 and a molecular weight of 554.60 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
PubChem CID11882145
Molecular FormulaC22H26N4O9S2-2
Molecular Weight554.60 g/mol
Exact Mass554.12
IUPAC Name(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
SMILESO=C(N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCC(=O)N2C[C@@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)[O-])C1)C1CC1
InChIInChI=1S/C22H28N4O9S2/c27-17(25-10-13(8-15(25)21(30)31)23-20(29)12-3-4-12)5-6-18(28)26-11-14(9-16(26)22(32)33)24-37(34,35)19-2-1-7-36-19/h1-2,7,12-16,24H,3-6,8-11H2,(H,23,29)(H,30,31)(H,32,33)/p-2/t13-,14-,15-,16-/m0/s1
InChIKeyZZFXELMOFGGFTG-VGWMRTNUSA-L
XLogP-3.23
TPSA196.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 5-3.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
CID 11882143
1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid
CID 3667019
N-thiophen-2-ylsulfonylcyclopropanecarboxamide
CID 47232134
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
N-[1-(4-aminobutanoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 119291200
(2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
CID 11882298
(3R)-N-cyclohexyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7012508
2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 3736910
ethyl 4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]piperidine-1-carboxylate
CID 3244590
N-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 33168871
ethyl 4-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 33170749
N-propan-2-yl-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
CID 110822400

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate (CID 11882145) is (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate is O=C(N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCC(=O)N2C[C@@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)[O-])C1)C1CC1.
What is the InChIKey of (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is ZZFXELMOFGGFTG-VGWMRTNUSA-L. The full InChI is InChI=1S/C22H28N4O9S2/c27-17(25-10-13(8-15(25)21(30)31)23-20(29)12-3-4-12)5-6-18(28)26-11-14(9-16(26)22(32)33)24-37(34,35)19-2-1-7-36-19/h1-2,7,12-16,24H,3-6,8-11H2,(H,23,29)(H,30,31)(H,32,33)/p-2/t13-,14-,15-,16-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate?
(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 554.60 g/mol, XLogP of -3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11882145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).