(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid

C23H41N3O4 — CID 21031673

IUPAC(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(C)N1CCCCC1C(=O)NC(C(=O)NC(/C=C(\C)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C23H41N3O4/c1-8-17(7)26-12-10-9-11-19(26)21(27)25-20(15(4)5)22(28)24-18(14(2)3)13-16(6)23(29)30/h13-15,17-20H,8-12H2,1-7H3,(H,24,28)(H,25,27)(H,29,30)/b16-13+
InChIKeyWLVALEVFPDOLTM-DTQAZKPQSA-N
MW423.60 g/mol
LogP2.95
Rot. Bonds10

About (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid

(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid (PubChem CID 21031673) has the molecular formula C23H41N3O4 and a molecular weight of 423.60 g/mol. Its IUPAC name is (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
PubChem CID21031673
Molecular FormulaC23H41N3O4
Molecular Weight423.60 g/mol
Exact Mass423.31
IUPAC Name(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(C)N1CCCCC1C(=O)NC(C(=O)NC(/C=C(\C)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C23H41N3O4/c1-8-17(7)26-12-10-9-11-19(26)21(27)25-20(15(4)5)22(28)24-18(14(2)3)13-16(6)23(29)30/h13-15,17-20H,8-12H2,1-7H3,(H,24,28)(H,25,27)(H,29,30)/b16-13+
InChIKeyWLVALEVFPDOLTM-DTQAZKPQSA-N
XLogP2.95
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid with MolForge

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Related Compounds

(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
(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
(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane
CID 142814028
(4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90706524
(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 91286819
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
ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane
CID 143024162
(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)-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)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650541

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid (CID 21031673) is (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid is CCC(C)N1CCCCC1C(=O)NC(C(=O)NC(/C=C(\C)C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is WLVALEVFPDOLTM-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H41N3O4/c1-8-17(7)26-12-10-9-11-19(26)21(27)25-20(15(4)5)22(28)24-18(14(2)3)13-16(6)23(29)30/h13-15,17-20H,8-12H2,1-7H3,(H,24,28)(H,25,27)(H,29,30)/b16-13+.
What are the key properties of (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?
(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 423.60 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 21031673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).