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

C21H25N4O8S3- — CID 7134277

IUPAC2-[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
SMILESNC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)[O-]
InChIInChI=1S/C21H26N4O8S3/c22-20(29)15(10-14-3-1-7-34-14)23-21(30)16-9-13(24-36(31,32)19-4-2-8-35-19)5-6-25(16)17(26)11-33-12-18(27)28/h1-4,7-8,13,15-16,24H,5-6,9-12H2,(H2,22,29)(H,23,30)(H,27,28)/p-1/t13-,15-,16-/m0/s1
InChIKeyIPLINYODIIANPE-BPUTZDHNSA-M
MW557.65 g/mol
LogP-1.57
Rot. Bonds12

About 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

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 (PubChem CID 7134277) has the molecular formula C21H25N4O8S3- and a molecular weight of 557.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID7134277
Molecular FormulaC21H25N4O8S3-
Molecular Weight557.65 g/mol
Exact Mass557.08
IUPAC Name2-[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
SMILESNC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)[O-]
InChIInChI=1S/C21H26N4O8S3/c22-20(29)15(10-14-3-1-7-34-14)23-21(30)16-9-13(24-36(31,32)19-4-2-8-35-19)5-6-25(16)17(26)11-33-12-18(27)28/h1-4,7-8,13,15-16,24H,5-6,9-12H2,(H2,22,29)(H,23,30)(H,27,28)/p-1/t13-,15-,16-/m0/s1
InChIKeyIPLINYODIIANPE-BPUTZDHNSA-M
XLogP-1.57
TPSA188.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid
CID 7134374
(2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 11866117
(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide
CID 7134310
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
CID 3868364
2-[2-[2-(2-methoxycarbonylpyrrolidine-1-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 3736910
(2S,4S)-1-[4-[(2S,4S)-2-carboxylato-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-4-oxobutanoyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
CID 11882145
N-propan-2-yl-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
CID 110822400
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3837219
N-[1-(4-aminobutanoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 119291200
4-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]cubane-1-carboxamide
CID 166343391
N-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 119726760
2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 7134339

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)[O-].
What is the InChIKey of 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?
The InChIKey is IPLINYODIIANPE-BPUTZDHNSA-M. The full InChI is InChI=1S/C21H26N4O8S3/c22-20(29)15(10-14-3-1-7-34-14)23-21(30)16-9-13(24-36(31,32)19-4-2-8-35-19)5-6-25(16)17(26)11-33-12-18(27)28/h1-4,7-8,13,15-16,24H,5-6,9-12H2,(H2,22,29)(H,23,30)(H,27,28)/p-1/t13-,15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 557.65 g/mol, XLogP of -1.57, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7134277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).