N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen

C19H40N4O4 — CID 164544281

IUPACN-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen
SMILESCC(C)C.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNC(=O)CCCCO.[H][H].[H][H].[H][H]
InChIInChI=1S/C15H24N4O4.C4H10.3H2/c16-9-12(8-11-4-3-6-17-15(11)23)19-14(22)10-18-13(21)5-1-2-7-20;1-4(2)3;;;/h11-12,20H,1-8,10H2,(H,17,23)(H,18,21)(H,19,22);4H,1-3H3;3*1H/t11-,12-;;;;/m0..../s1
InChIKeyTWTXRDKJHHYZAO-RDKDOERDSA-N
MW388.55 g/mol
LogP1.59
Rot. Bonds9

About N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen

N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen (PubChem CID 164544281) has the molecular formula C19H40N4O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen.

Molecular Properties

Compound NameN-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen
PubChem CID164544281
Molecular FormulaC19H40N4O4
Molecular Weight388.55 g/mol
Exact Mass388.30
IUPAC NameN-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen
SMILESCC(C)C.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNC(=O)CCCCO.[H][H].[H][H].[H][H]
InChIInChI=1S/C15H24N4O4.C4H10.3H2/c16-9-12(8-11-4-3-6-17-15(11)23)19-14(22)10-18-13(21)5-1-2-7-20;1-4(2)3;;;/h11-12,20H,1-8,10H2,(H,17,23)(H,18,21)(H,19,22);4H,1-3H3;3*1H/t11-,12-;;;;/m0..../s1
InChIKeyTWTXRDKJHHYZAO-RDKDOERDSA-N
XLogP1.59
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-(cyclohexylmethylamino)acetamide;2-methylpropane
CID 164544295
N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide;2-methylpropane;molecular hydrogen
CID 164544262
N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane
CID 171530334
[(3S)-3-[[2-(5-hydroxypentanoylamino)acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyridine-3-carboxylate
CID 167141854
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-formamidoacetamide
CID 167482163
N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide
CID 164544107
7-chloro-N-[2-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;methylcyclopropane
CID 167504271
N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonylamino)acetamide
CID 164544263
N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
CID 167142515
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide
CID 164544272
N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(2-ethyl-4-oxo-1H-imidazo[4,5-c]pyridin-5-yl)-4-methylpentanamide
CID 176586622
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 162479487

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen?
The IUPAC name of N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen (CID 164544281) is N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen.
What is the SMILES notation for N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen?
The canonical SMILES for N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen is CC(C)C.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNC(=O)CCCCO.[H][H].[H][H].[H][H].
What is the InChIKey of N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen?
The InChIKey is TWTXRDKJHHYZAO-RDKDOERDSA-N. The full InChI is InChI=1S/C15H24N4O4.C4H10.3H2/c16-9-12(8-11-4-3-6-17-15(11)23)19-14(22)10-18-13(21)5-1-2-7-20;1-4(2)3;;;/h11-12,20H,1-8,10H2,(H,17,23)(H,18,21)(H,19,22);4H,1-3H3;3*1H/t11-,12-;;;;/m0..../s1.
What are the key properties of N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen?
N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen has a molecular weight of 388.55 g/mol, XLogP of 1.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen is sourced from PubChem (CID 164544281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).