6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide

C22H36N2O3 — CID 170990661

IUPAC6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide
SMILESC/C(=C/C(=O)N1C(=O)C=C[C@@H]1C(C)C)CCNC(=O)CCCCC(C)(C)C
InChIInChI=1S/C22H36N2O3/c1-16(2)18-10-11-20(26)24(18)21(27)15-17(3)12-14-23-19(25)9-7-8-13-22(4,5)6/h10-11,15-16,18H,7-9,12-14H2,1-6H3,(H,23,25)/b17-15-/t18-/m1/s1
InChIKeyQXVCNMLAGPNUAM-RZPKCTKSSA-N
MW376.54 g/mol
LogP4.00
Rot. Bonds9

About 6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide

6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide (PubChem CID 170990661) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is 6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide.

Molecular Properties

Compound Name6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide
PubChem CID170990661
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Name6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide
SMILESC/C(=C/C(=O)N1C(=O)C=C[C@@H]1C(C)C)CCNC(=O)CCCCC(C)(C)C
InChIInChI=1S/C22H36N2O3/c1-16(2)18-10-11-20(26)24(18)21(27)15-17(3)12-14-23-19(25)9-7-8-13-22(4,5)6/h10-11,15-16,18H,7-9,12-14H2,1-6H3,(H,23,25)/b17-15-/t18-/m1/s1
InChIKeyQXVCNMLAGPNUAM-RZPKCTKSSA-N
XLogP4.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide with MolForge

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Related Compounds

Ypaoamide B
CID 132506205
(1S,4R,5R,6S)-N-(2-methylpropyl)-5-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
CID 11259394
(1S,4R,5R,6S)-N-(2-methylpropyl)-6-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,5-dipentylcyclohex-2-ene-1-carboxamide
CID 53243800
N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide
CID 52941926
(1S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
CID 127042780
N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
CID 72773054
N-[[(1S,4S,6S)-4-[2-(cyclopentylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3,3-dimethylbutanamide
CID 38027296
N-[2-(cyclopentene-1-carbonylamino)-4-methylpentyl]cyclopentene-1-carboxamide
CID 71851177
N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide
CID 20576079
(E)-N-[(E)-2,3,5,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8,8-hexamethyl-5-oxonon-2-enamide
CID 58760792
(E)-N-[(E)-2,5,6,6,8,9,10,13,14,16-decamethyl-15-oxoheptadec-7-en-4-yl]-4,4,6,7,8-pentamethyl-5-oxonon-2-enamide
CID 58846406
3-Cyclohexylpyrrole-2,5-dione;1-dodecylpyrrole-2,5-dione
CID 67422367

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide?
The IUPAC name of 6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide (CID 170990661) is 6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide.
What is the SMILES notation for 6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide?
The canonical SMILES for 6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide is C/C(=C/C(=O)N1C(=O)C=C[C@@H]1C(C)C)CCNC(=O)CCCCC(C)(C)C.
What is the InChIKey of 6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide?
The InChIKey is QXVCNMLAGPNUAM-RZPKCTKSSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-16(2)18-10-11-20(26)24(18)21(27)15-17(3)12-14-23-19(25)9-7-8-13-22(4,5)6/h10-11,15-16,18H,7-9,12-14H2,1-6H3,(H,23,25)/b17-15-/t18-/m1/s1.
What are the key properties of 6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide?
6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide has a molecular weight of 376.54 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[(Z)-3-methyl-5-oxo-5-[(2S)-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-enyl]heptanamide is sourced from PubChem (CID 170990661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).