(2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid

C26H38N4O8S — CID 130459086

IUPAC(2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](CC(=O)N2CCCCC2)NS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C26H38N4O8S/c1-26(2,3)38-25(35)27-19-14-21(24(33)34)30(16-19)23(32)20(15-22(31)29-12-8-5-9-13-29)28-39(36,37)17-18-10-6-4-7-11-18/h4,6-7,10-11,19-21,28H,5,8-9,12-17H2,1-3H3,(H,27,35)(H,33,34)/t19-,20-,21+/m1/s1
InChIKeyXYPWNTILCLAIEE-NJYVYQBISA-N
MW566.68 g/mol
LogP1.46
Rot. Bonds9

About (2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid (PubChem CID 130459086) has the molecular formula C26H38N4O8S and a molecular weight of 566.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
PubChem CID130459086
Molecular FormulaC26H38N4O8S
Molecular Weight566.68 g/mol
Exact Mass566.24
IUPAC Name(2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](CC(=O)N2CCCCC2)NS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C26H38N4O8S/c1-26(2,3)38-25(35)27-19-14-21(24(33)34)30(16-19)23(32)20(15-22(31)29-12-8-5-9-13-29)28-39(36,37)17-18-10-6-4-7-11-18/h4,6-7,10-11,19-21,28H,5,8-9,12-17H2,1-3H3,(H,27,35)(H,33,34)/t19-,20-,21+/m1/s1
InChIKeyXYPWNTILCLAIEE-NJYVYQBISA-N
XLogP1.46
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 77389350
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid
CID 139415640
(2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 134283899
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate
CID 118677402
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986
9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 77431489
(2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
CID 139822212
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
CID 176610870
tert-butyl N-[(2S)-1-[2-[2-(cyclooctylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57182376
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 46899741

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid (CID 130459086) is (2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](CC(=O)N2CCCCC2)NS(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid?
The InChIKey is XYPWNTILCLAIEE-NJYVYQBISA-N. The full InChI is InChI=1S/C26H38N4O8S/c1-26(2,3)38-25(35)27-19-14-21(24(33)34)30(16-19)23(32)20(15-22(31)29-12-8-5-9-13-29)28-39(36,37)17-18-10-6-4-7-11-18/h4,6-7,10-11,19-21,28H,5,8-9,12-17H2,1-3H3,(H,27,35)(H,33,34)/t19-,20-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 566.68 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-(benzylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130459086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).