N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

C26H46N4O3 — CID 58650003

IUPACN-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C)C(=O)N1CCCC1
InChIInChI=1S/C26H46N4O3/c1-18(2)21(17-19(3)24(32)30-15-11-12-16-30)29(8)25(33)22(26(4,5)6)27-23(31)20-13-9-10-14-28(20)7/h17-18,20-22H,9-16H2,1-8H3,(H,27,31)/b19-17+/t20?,21-,22-/m1/s1
InChIKeyWLSJOYCJJOBPCD-BKWAYRASSA-N
MW462.68 g/mol
LogP3.05
Rot. Bonds7

About N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 58650003) has the molecular formula C26H46N4O3 and a molecular weight of 462.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
PubChem CID58650003
Molecular FormulaC26H46N4O3
Molecular Weight462.68 g/mol
Exact Mass462.36
IUPAC NameN-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C)C(=O)N1CCCC1
InChIInChI=1S/C26H46N4O3/c1-18(2)21(17-19(3)24(32)30-15-11-12-16-30)29(8)25(33)22(26(4,5)6)27-23(31)20-13-9-10-14-28(20)7/h17-18,20-22H,9-16H2,1-8H3,(H,27,31)/b19-17+/t20?,21-,22-/m1/s1
InChIKeyWLSJOYCJJOBPCD-BKWAYRASSA-N
XLogP3.05
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 58650003) is N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C)C(=O)N1CCCC1.
What is the InChIKey of N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?
The InChIKey is WLSJOYCJJOBPCD-BKWAYRASSA-N. The full InChI is InChI=1S/C26H46N4O3/c1-18(2)21(17-19(3)24(32)30-15-11-12-16-30)29(8)25(33)22(26(4,5)6)27-23(31)20-13-9-10-14-28(20)7/h17-18,20-22H,9-16H2,1-8H3,(H,27,31)/b19-17+/t20?,21-,22-/m1/s1.
What are the key properties of N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?
N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 462.68 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 58650003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).