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

C21H37N3O4 — CID 90956139

IUPAC(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)C)C(=O)O
InChIInChI=1S/C21H37N3O4/c1-13(2)17(12-15(5)21(27)28)24(7)20(26)18(14(3)4)22-19(25)16-10-8-9-11-23(16)6/h12-14,16-18H,8-11H2,1-7H3,(H,22,25)(H,27,28)/t16?,17-,18+/m1/s1
InChIKeyJDHPAAXUUMTUMN-RWZMTBSZSA-N
MW395.54 g/mol
LogP2.13
Rot. Bonds8

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

(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid (PubChem CID 90956139) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid.

Molecular Properties

Compound Name(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
PubChem CID90956139
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Name(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)C)C(=O)O
InChIInChI=1S/C21H37N3O4/c1-13(2)17(12-15(5)21(27)28)24(7)20(26)18(14(3)4)22-19(25)16-10-8-9-11-23(16)6/h12-14,16-18H,8-11H2,1-7H3,(H,22,25)(H,27,28)/t16?,17-,18+/m1/s1
InChIKeyJDHPAAXUUMTUMN-RWZMTBSZSA-N
XLogP2.13
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[(2S)-1-[[(3S)-6-(dimethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 91123387
N-[(2S)-1-[[(3S)-6-(dimethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 91424496
N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 91233292
(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
N-[(2S)-1-[[(E,3S)-6-(diethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 58650245
benzene;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158852253
methyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
CID 58649990
N-[1-[[(E,3S)-6-(2-carbamoylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 163821070
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650436
N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 90913869
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid?
The IUPAC name of (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid (CID 90956139) is (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid.
What is the SMILES notation for (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid?
The canonical SMILES for (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)C)C(=O)O.
What is the InChIKey of (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid?
The InChIKey is JDHPAAXUUMTUMN-RWZMTBSZSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-13(2)17(12-15(5)21(27)28)24(7)20(26)18(14(3)4)22-19(25)16-10-8-9-11-23(16)6/h12-14,16-18H,8-11H2,1-7H3,(H,22,25)(H,27,28)/t16?,17-,18+/m1/s1.
What are the key properties of (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid?
(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid has a molecular weight of 395.54 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid is sourced from PubChem (CID 90956139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).