(2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

C27H50N4O3 — CID 163673543

IUPAC(2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCCCCCCNC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)C
InChIInChI=1S/C27H50N4O3/c1-9-10-11-13-16-28-25(32)21(6)18-23(19(2)3)31(8)27(34)24(20(4)5)29-26(33)22-15-12-14-17-30(22)7/h18-20,22-24H,9-17H2,1-8H3,(H,28,32)(H,29,33)/b21-18+/t22-,23?,24?/m1/s1
InChIKeyJEQQRCPEZKTPJS-RGNZSRFCSA-N
MW478.72 g/mol
LogP3.74
Rot. Bonds13

About (2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

(2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 163673543) has the molecular formula C27H50N4O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is (2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
PubChem CID163673543
Molecular FormulaC27H50N4O3
Molecular Weight478.72 g/mol
Exact Mass478.39
IUPAC Name(2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCCCCCCNC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)C
InChIInChI=1S/C27H50N4O3/c1-9-10-11-13-16-28-25(32)21(6)18-23(19(2)3)31(8)27(34)24(20(4)5)29-26(33)22-15-12-14-17-30(22)7/h18-20,22-24H,9-17H2,1-8H3,(H,28,32)(H,29,33)/b21-18+/t22-,23?,24?/m1/s1
InChIKeyJEQQRCPEZKTPJS-RGNZSRFCSA-N
XLogP3.74
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.72
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of (2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 163673543) is (2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is CCCCCCNC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)C.
What is the InChIKey of (2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?
The InChIKey is JEQQRCPEZKTPJS-RGNZSRFCSA-N. The full InChI is InChI=1S/C27H50N4O3/c1-9-10-11-13-16-28-25(32)21(6)18-23(19(2)3)31(8)27(34)24(20(4)5)29-26(33)22-15-12-14-17-30(22)7/h18-20,22-24H,9-17H2,1-8H3,(H,28,32)(H,29,33)/b21-18+/t22-,23?,24?/m1/s1.
What are the key properties of (2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?
(2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 478.72 g/mol, XLogP of 3.74, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[[(E)-6-(hexylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 163673543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).