(E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid

C24H42N2O4 — CID 152958248

IUPAC(E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid
SMILESCCC(C)N1CCCC[C@@H]1C(=O)N[C@H](C(=O)C[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C24H42N2O4/c1-8-18(7)26-12-10-9-11-20(26)23(28)25-22(16(4)5)21(27)14-19(15(2)3)13-17(6)24(29)30/h13,15-16,18-20,22H,8-12,14H2,1-7H3,(H,25,28)(H,29,30)/b17-13+/t18?,19-,20+,22-/m0/s1
InChIKeyUQBFOIMHJNIOCV-WTMNOXJRSA-N
MW422.61 g/mol
LogP4.04
Rot. Bonds11

About (E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid

(E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid (PubChem CID 152958248) has the molecular formula C24H42N2O4 and a molecular weight of 422.61 g/mol. Its IUPAC name is (E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid.

Molecular Properties

Compound Name(E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid
PubChem CID152958248
Molecular FormulaC24H42N2O4
Molecular Weight422.61 g/mol
Exact Mass422.31
IUPAC Name(E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid
SMILESCCC(C)N1CCCC[C@@H]1C(=O)N[C@H](C(=O)C[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C24H42N2O4/c1-8-18(7)26-12-10-9-11-20(26)23(28)25-22(16(4)5)21(27)14-19(15(2)3)13-17(6)24(29)30/h13,15-16,18-20,22H,8-12,14H2,1-7H3,(H,25,28)(H,29,30)/b17-13+/t18?,19-,20+,22-/m0/s1
InChIKeyUQBFOIMHJNIOCV-WTMNOXJRSA-N
XLogP4.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 21031673
(4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90706524
(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane
CID 142814028
1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide
CID 71099424
(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 90802925
(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 71013039
(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
CID 147828796
(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650541
(E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650416
(E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
CID 71210973
(E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 21031743
(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

Frequently Asked Questions

What is the IUPAC name of (E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid?
The IUPAC name of (E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid (CID 152958248) is (E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid.
What is the SMILES notation for (E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid?
The canonical SMILES for (E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid is CCC(C)N1CCCC[C@@H]1C(=O)N[C@H](C(=O)C[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid?
The InChIKey is UQBFOIMHJNIOCV-WTMNOXJRSA-N. The full InChI is InChI=1S/C24H42N2O4/c1-8-18(7)26-12-10-9-11-20(26)23(28)25-22(16(4)5)21(27)14-19(15(2)3)13-17(6)24(29)30/h13,15-16,18-20,22H,8-12,14H2,1-7H3,(H,25,28)(H,29,30)/b17-13+/t18?,19-,20+,22-/m0/s1.
What are the key properties of (E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid?
(E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid has a molecular weight of 422.61 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid is sourced from PubChem (CID 152958248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).