(E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid

C22H39N3O4 — CID 21031743

IUPAC(E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
SMILESC/C(=C\C(NC(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C22H39N3O4/c1-13(2)17(12-16(7)22(28)29)23-21(27)19(14(3)4)24-20(26)18-10-8-9-11-25(18)15(5)6/h12-15,17-19H,8-11H2,1-7H3,(H,23,27)(H,24,26)(H,28,29)/b16-12+
InChIKeyLALHEERAGOOARC-FOWTUZBSSA-N
MW409.57 g/mol
LogP2.56
Rot. Bonds9

About (E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid

(E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid (PubChem CID 21031743) has the molecular formula C22H39N3O4 and a molecular weight of 409.57 g/mol. Its IUPAC name is (E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid.

Molecular Properties

Compound Name(E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
PubChem CID21031743
Molecular FormulaC22H39N3O4
Molecular Weight409.57 g/mol
Exact Mass409.29
IUPAC Name(E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
SMILESC/C(=C\C(NC(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C22H39N3O4/c1-13(2)17(12-16(7)22(28)29)23-21(27)19(14(3)4)24-20(26)18-10-8-9-11-25(18)15(5)6/h12-15,17-19H,8-11H2,1-7H3,(H,23,27)(H,24,26)(H,28,29)/b16-12+
InChIKeyLALHEERAGOOARC-FOWTUZBSSA-N
XLogP2.56
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 21031673
(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 91286819
ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane
CID 143024162
(4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid
CID 91178765
(E,4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]hex-2-enoic acid
CID 58649888
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid?
The IUPAC name of (E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid (CID 21031743) is (E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid.
What is the SMILES notation for (E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid?
The canonical SMILES for (E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid is C/C(=C\C(NC(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(C)C)C(=O)O.
What is the InChIKey of (E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid?
The InChIKey is LALHEERAGOOARC-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H39N3O4/c1-13(2)17(12-16(7)22(28)29)23-21(27)19(14(3)4)24-20(26)18-10-8-9-11-25(18)15(5)6/h12-15,17-19H,8-11H2,1-7H3,(H,23,27)(H,24,26)(H,28,29)/b16-12+.
What are the key properties of (E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid?
(E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid has a molecular weight of 409.57 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid is sourced from PubChem (CID 21031743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).