N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C32H50N4O3 — CID 143024229

IUPACN-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)CC(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C32H50N4O3/c1-23(2)30(33-31(38)28-14-10-11-18-36(28)24(3)4)32(39)34(6)19-15-25(5)22-29(37)35-20-16-27(17-21-35)26-12-8-7-9-13-26/h7-9,12-13,15,23-24,27-28,30H,10-11,14,16-22H2,1-6H3,(H,33,38)/b25-15+
InChIKeyQLDLUIAXWMINOB-MFKUBSTISA-N
MW538.78 g/mol
LogP4.59
Rot. Bonds10

About N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 143024229) has the molecular formula C32H50N4O3 and a molecular weight of 538.78 g/mol. Its IUPAC name is N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID143024229
Molecular FormulaC32H50N4O3
Molecular Weight538.78 g/mol
Exact Mass538.39
IUPAC NameN-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)CC(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C32H50N4O3/c1-23(2)30(33-31(38)28-14-10-11-18-36(28)24(3)4)32(39)34(6)19-15-25(5)22-29(37)35-20-16-27(17-21-35)26-12-8-7-9-13-26/h7-9,12-13,15,23-24,27-28,30H,10-11,14,16-22H2,1-6H3,(H,33,38)/b25-15+
InChIKeyQLDLUIAXWMINOB-MFKUBSTISA-N
XLogP4.59
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.78
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The IUPAC name of N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 143024229) is N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.
What is the SMILES notation for N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The canonical SMILES for N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C/C(=C\CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)CC(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The InChIKey is QLDLUIAXWMINOB-MFKUBSTISA-N. The full InChI is InChI=1S/C32H50N4O3/c1-23(2)30(33-31(38)28-14-10-11-18-36(28)24(3)4)32(39)34(6)19-15-25(5)22-29(37)35-20-16-27(17-21-35)26-12-8-7-9-13-26/h7-9,12-13,15,23-24,27-28,30H,10-11,14,16-22H2,1-6H3,(H,33,38)/b25-15+.
What are the key properties of N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 538.78 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 143024229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).