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

C26H47N3O4 — CID 58650416

IUPAC(E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCCCC(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/C26H47N3O4/c1-9-10-13-20(7)29-15-12-11-14-21(29)24(30)27-23(18(4)5)25(31)28(8)22(17(2)3)16-19(6)26(32)33/h16-18,20-23H,9-15H2,1-8H3,(H,27,30)(H,32,33)/b19-16+/t20?,21?,22-,23+/m1/s1
InChIKeyQWHPXVKDEFTEAB-QIRNAXERSA-N
MW465.68 g/mol
LogP4.07
Rot. Bonds12

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

(E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 58650416) has the molecular formula C26H47N3O4 and a molecular weight of 465.68 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID58650416
Molecular FormulaC26H47N3O4
Molecular Weight465.68 g/mol
Exact Mass465.36
IUPAC Name(E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCCCC(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/C26H47N3O4/c1-9-10-13-20(7)29-15-12-11-14-21(29)24(30)27-23(18(4)5)25(31)28(8)22(17(2)3)16-19(6)26(32)33/h16-18,20-23H,9-15H2,1-8H3,(H,27,30)(H,32,33)/b19-16+/t20?,21?,22-,23+/m1/s1
InChIKeyQWHPXVKDEFTEAB-QIRNAXERSA-N
XLogP4.07
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.68
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(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
(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-[[(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
(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
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-pentan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate
CID 90972161
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate
CID 58649889
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
N-[1-[[(E,3S)-6-(dodecylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 142814110

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 58650416) is (E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCCCC(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)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is QWHPXVKDEFTEAB-QIRNAXERSA-N. The full InChI is InChI=1S/C26H47N3O4/c1-9-10-13-20(7)29-15-12-11-14-21(29)24(30)27-23(18(4)5)25(31)28(8)22(17(2)3)16-19(6)26(32)33/h16-18,20-23H,9-15H2,1-8H3,(H,27,30)(H,32,33)/b19-16+/t20?,21?,22-,23+/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 465.68 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[(1-hexan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 58650416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).