(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid

C25H41N3O4 — CID 58650156

IUPAC(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
SMILESC#CC(C)(C)N1CCCCC1C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C25H41N3O4/c1-10-25(7,8)28-14-12-11-13-19(28)22(29)26-21(17(4)5)23(30)27(9)20(16(2)3)15-18(6)24(31)32/h1,15-17,19-21H,11-14H2,2-9H3,(H,26,29)(H,31,32)/b18-15+/t19?,20-,21+/m1/s1
InChIKeyIFYSNLMTVRWMOB-BYOSWCINSA-N
MW447.62 g/mol
LogP2.91
Rot. Bonds9

About (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid

(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid (PubChem CID 58650156) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
PubChem CID58650156
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Name(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
SMILESC#CC(C)(C)N1CCCCC1C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C25H41N3O4/c1-10-25(7,8)28-14-12-11-13-19(28)22(29)26-21(17(4)5)23(30)27(9)20(16(2)3)15-18(6)24(31)32/h1,15-17,19-21H,11-14H2,2-9H3,(H,26,29)(H,31,32)/b18-15+/t19?,20-,21+/m1/s1
InChIKeyIFYSNLMTVRWMOB-BYOSWCINSA-N
XLogP2.91
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
CID 147910171
(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 90956139
(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
(4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90706524
(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
(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)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650416
(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-[(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-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid
CID 91178765

Frequently Asked Questions

What is the IUPAC name of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid?
The IUPAC name of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid (CID 58650156) is (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid.
What is the SMILES notation for (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid?
The canonical SMILES for (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid is C#CC(C)(C)N1CCCCC1C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid?
The InChIKey is IFYSNLMTVRWMOB-BYOSWCINSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-10-25(7,8)28-14-12-11-13-19(28)22(29)26-21(17(4)5)23(30)27(9)20(16(2)3)15-18(6)24(31)32/h1,15-17,19-21H,11-14H2,2-9H3,(H,26,29)(H,31,32)/b18-15+/t19?,20-,21+/m1/s1.
What are the key properties of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid?
(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid has a molecular weight of 447.62 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[1-(2-methylbut-3-yn-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid is sourced from PubChem (CID 58650156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).