1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea

C24H34N4O3 — CID 89045106

IUPAC1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea
SMILESC/N=C(/C1=C(NC(=O)N[C@H](C(=O)N2CCCC2)C(C)(C)C)CCOC1)c1ccccc1
InChIInChI=1S/C24H34N4O3/c1-24(2,3)21(22(29)28-13-8-9-14-28)27-23(30)26-19-12-15-31-16-18(19)20(25-4)17-10-6-5-7-11-17/h5-7,10-11,21H,8-9,12-16H2,1-4H3,(H2,26,27,30)/b25-20+/t21-/m1/s1
InChIKeyRTWHJLDWODVZHG-APWMPYESSA-N
MW426.56 g/mol
LogP3.12
Rot. Bonds5

About 1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea

1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea (PubChem CID 89045106) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea
PubChem CID89045106
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea
SMILESC/N=C(/C1=C(NC(=O)N[C@H](C(=O)N2CCCC2)C(C)(C)C)CCOC1)c1ccccc1
InChIInChI=1S/C24H34N4O3/c1-24(2,3)21(22(29)28-13-8-9-14-28)27-23(30)26-19-12-15-31-16-18(19)20(25-4)17-10-6-5-7-11-17/h5-7,10-11,21H,8-9,12-16H2,1-4H3,(H2,26,27,30)/b25-20+/t21-/m1/s1
InChIKeyRTWHJLDWODVZHG-APWMPYESSA-N
XLogP3.12
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea?
The IUPAC name of 1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea (CID 89045106) is 1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea is C/N=C(/C1=C(NC(=O)N[C@H](C(=O)N2CCCC2)C(C)(C)C)CCOC1)c1ccccc1.
What is the InChIKey of 1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea?
The InChIKey is RTWHJLDWODVZHG-APWMPYESSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-24(2,3)21(22(29)28-13-8-9-14-28)27-23(30)26-19-12-15-31-16-18(19)20(25-4)17-10-6-5-7-11-17/h5-7,10-11,21H,8-9,12-16H2,1-4H3,(H2,26,27,30)/b25-20+/t21-/m1/s1.
What are the key properties of 1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea?
1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea has a molecular weight of 426.56 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyran-4-yl]urea is sourced from PubChem (CID 89045106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).