(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide

C20H34N4O4S — CID 164544272

IUPAC(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)C1CCCCC1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O
InChIInChI=1S/C20H34N4O4S/c1-14(2)11-18(24-29(27,28)17-8-4-3-5-9-17)20(26)23-16(13-21)12-15-7-6-10-22-19(15)25/h14-18,24H,3-12H2,1-2H3,(H,22,25)(H,23,26)/t15-,16-,18-/m0/s1
InChIKeyODUPFFJDIINOPJ-BQFCYCMXSA-N
MW426.58 g/mol
LogP1.58
Rot. Bonds9

About (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide (PubChem CID 164544272) has the molecular formula C20H34N4O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide
PubChem CID164544272
Molecular FormulaC20H34N4O4S
Molecular Weight426.58 g/mol
Exact Mass426.23
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)C1CCCCC1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O
InChIInChI=1S/C20H34N4O4S/c1-14(2)11-18(24-29(27,28)17-8-4-3-5-9-17)20(26)23-16(13-21)12-15-7-6-10-22-19(15)25/h14-18,24H,3-12H2,1-2H3,(H,22,25)(H,23,26)/t15-,16-,18-/m0/s1
InChIKeyODUPFFJDIINOPJ-BQFCYCMXSA-N
XLogP1.58
TPSA128.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide (CID 164544272) is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide is CC(C)C[C@H](NS(=O)(=O)C1CCCCC1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide?
The InChIKey is ODUPFFJDIINOPJ-BQFCYCMXSA-N. The full InChI is InChI=1S/C20H34N4O4S/c1-14(2)11-18(24-29(27,28)17-8-4-3-5-9-17)20(26)23-16(13-21)12-15-7-6-10-22-19(15)25/h14-18,24H,3-12H2,1-2H3,(H,22,25)(H,23,26)/t15-,16-,18-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide?
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide has a molecular weight of 426.58 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide is sourced from PubChem (CID 164544272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).