N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen

C20H42N4O4S — CID 164544469

IUPACN-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen
SMILESCC(C)C.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNS(=O)(=O)C1CCCCC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C16H26N4O4S.C4H10.3H2/c17-10-13(9-12-5-4-8-18-16(12)22)20-15(21)11-19-25(23,24)14-6-2-1-3-7-14;1-4(2)3;;;/h12-14,19H,1-9,11H2,(H,18,22)(H,20,21);4H,1-3H3;3*1H/t12-,13-;;;;/m0..../s1
InChIKeyIIBLSEWCSRSUQM-FDUIRRPTSA-N
MW434.65 g/mol
LogP2.56
Rot. Bonds7

About N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen

N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen (PubChem CID 164544469) has the molecular formula C20H42N4O4S and a molecular weight of 434.65 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen
PubChem CID164544469
Molecular FormulaC20H42N4O4S
Molecular Weight434.65 g/mol
Exact Mass434.29
IUPAC NameN-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen
SMILESCC(C)C.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNS(=O)(=O)C1CCCCC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C16H26N4O4S.C4H10.3H2/c17-10-13(9-12-5-4-8-18-16(12)22)20-15(21)11-19-25(23,24)14-6-2-1-3-7-14;1-4(2)3;;;/h12-14,19H,1-9,11H2,(H,18,22)(H,20,21);4H,1-3H3;3*1H/t12-,13-;;;;/m0..../s1
InChIKeyIIBLSEWCSRSUQM-FDUIRRPTSA-N
XLogP2.56
TPSA128.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen?
The IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen (CID 164544469) is N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen.
What is the SMILES notation for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen?
The canonical SMILES for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen is CC(C)C.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNS(=O)(=O)C1CCCCC1.[H][H].[H][H].[H][H].
What is the InChIKey of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen?
The InChIKey is IIBLSEWCSRSUQM-FDUIRRPTSA-N. The full InChI is InChI=1S/C16H26N4O4S.C4H10.3H2/c17-10-13(9-12-5-4-8-18-16(12)22)20-15(21)11-19-25(23,24)14-6-2-1-3-7-14;1-4(2)3;;;/h12-14,19H,1-9,11H2,(H,18,22)(H,20,21);4H,1-3H3;3*1H/t12-,13-;;;;/m0..../s1.
What are the key properties of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen?
N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen has a molecular weight of 434.65 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen is sourced from PubChem (CID 164544469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).