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

C25H45N3O4 — CID 147828796

IUPAC(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
SMILESCCC(CC)N1CCCC[C@@H]1C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C25H45N3O4/c1-9-19(10-2)28-14-12-11-13-20(28)23(29)26-22(17(5)6)24(30)27(8)21(16(3)4)15-18(7)25(31)32/h15-17,19-22H,9-14H2,1-8H3,(H,26,29)(H,31,32)/b18-15+/t20-,21-,22?/m1/s1
InChIKeyHQRKHAZSVAAUOX-CZBSUQFMSA-N
MW451.65 g/mol
LogP3.68
Rot. Bonds11

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

(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid (PubChem CID 147828796) has the molecular formula C25H45N3O4 and a molecular weight of 451.65 g/mol. Its IUPAC name is (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
PubChem CID147828796
Molecular FormulaC25H45N3O4
Molecular Weight451.65 g/mol
Exact Mass451.34
IUPAC Name(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
SMILESCCC(CC)N1CCCC[C@@H]1C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C25H45N3O4/c1-9-19(10-2)28-14-12-11-13-20(28)23(29)26-22(17(5)6)24(30)27(8)21(16(3)4)15-18(7)25(31)32/h15-17,19-22H,9-14H2,1-8H3,(H,26,29)(H,31,32)/b18-15+/t20-,21-,22?/m1/s1
InChIKeyHQRKHAZSVAAUOX-CZBSUQFMSA-N
XLogP3.68
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.65
LogP ≤ 53.68
H-Bond Donors ≤ 52
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-[methyl-[3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 71013039
(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)-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)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate
CID 58650504
(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)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid
CID 91178765
(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-[(2R,3R)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]hex-2-enoic acid
CID 58649888
(E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650416
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-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 90956139
ethyl (E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649836

Frequently Asked Questions

What is the IUPAC name of (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid?
The IUPAC name of (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) is (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid.
What is the SMILES notation for (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid?
The canonical SMILES for (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid is CCC(CC)N1CCCC[C@@H]1C(=O)NC(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-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid?
The InChIKey is HQRKHAZSVAAUOX-CZBSUQFMSA-N. The full InChI is InChI=1S/C25H45N3O4/c1-9-19(10-2)28-14-12-11-13-20(28)23(29)26-22(17(5)6)24(30)27(8)21(16(3)4)15-18(7)25(31)32/h15-17,19-22H,9-14H2,1-8H3,(H,26,29)(H,31,32)/b18-15+/t20-,21-,22?/m1/s1.
What are the key properties of (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid?
(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid has a molecular weight of 451.65 g/mol, XLogP of 3.68, 11 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-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid is sourced from PubChem (CID 147828796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).