(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide

C27H49N3O3 — CID 59234413

IUPAC(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide
SMILESCC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C(C)C)C(C)(C)C
InChIInChI=1S/C27H49N3O3/c1-17(2)20(6)30-15-13-12-14-22(30)25(32)28-24(27(8,9)10)26(33)29(11)23(18(3)4)16-19(5)21(7)31/h16-18,20,22-24H,12-15H2,1-11H3,(H,28,32)/b19-16+/t20?,22-,23-,24-/m1/s1
InChIKeyKHBAYQFNWIVHRG-DNNVCOMJSA-N
MW463.71 g/mol
LogP4.43
Rot. Bonds9

About (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide

(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide (PubChem CID 59234413) has the molecular formula C27H49N3O3 and a molecular weight of 463.71 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide
PubChem CID59234413
Molecular FormulaC27H49N3O3
Molecular Weight463.71 g/mol
Exact Mass463.38
IUPAC Name(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide
SMILESCC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C(C)C)C(C)(C)C
InChIInChI=1S/C27H49N3O3/c1-17(2)20(6)30-15-13-12-14-22(30)25(32)28-24(27(8,9)10)26(33)29(11)23(18(3)4)16-19(5)21(7)31/h16-18,20,22-24H,12-15H2,1-11H3,(H,28,32)/b19-16+/t20?,22-,23-,24-/m1/s1
InChIKeyKHBAYQFNWIVHRG-DNNVCOMJSA-N
XLogP4.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.71
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91473747
(E)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 66595903
(4R)-4-[[(2R)-3,3-dimethyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90715470
lithium;(E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide
CID 162265480
lithium;(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide
CID 162265478
(E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 154472829
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234472
ethyl (E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234418
N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 91346368
(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
CID 90723630
(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid
CID 90732233
(2R)-N-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 143024003

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide (CID 59234413) is (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide is CC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C(C)C)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide?
The InChIKey is KHBAYQFNWIVHRG-DNNVCOMJSA-N. The full InChI is InChI=1S/C27H49N3O3/c1-17(2)20(6)30-15-13-12-14-22(30)25(32)28-24(27(8,9)10)26(33)29(11)23(18(3)4)16-19(5)21(7)31/h16-18,20,22-24H,12-15H2,1-11H3,(H,28,32)/b19-16+/t20?,22-,23-,24-/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide?
(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide has a molecular weight of 463.71 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-methylbutan-2-yl)piperidine-2-carboxamide is sourced from PubChem (CID 59234413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).