2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

C21H34N2O4 — CID 38029641

IUPAC2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC(=O)N1CCC(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)O)C[C@H]2C(C)C)CC1
InChIInChI=1S/C21H34N2O4/c1-13(2)19-10-17(11-20(25)26)14(3)9-18(19)12-22-21(27)16-5-7-23(8-6-16)15(4)24/h9,13,16-19H,5-8,10-12H2,1-4H3,(H,22,27)(H,25,26)/t17-,18-,19-/m0/s1
InChIKeyOMEARBJVDKNOJE-FHWLQOOXSA-N
MW378.51 g/mol
LogP2.69
Rot. Bonds6

About 2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (PubChem CID 38029641) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
PubChem CID38029641
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC(=O)N1CCC(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)O)C[C@H]2C(C)C)CC1
InChIInChI=1S/C21H34N2O4/c1-13(2)19-10-17(11-20(25)26)14(3)9-18(19)12-22-21(27)16-5-7-23(8-6-16)15(4)24/h9,13,16-19H,5-8,10-12H2,1-4H3,(H,22,27)(H,25,26)/t17-,18-,19-/m0/s1
InChIKeyOMEARBJVDKNOJE-FHWLQOOXSA-N
XLogP2.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Linoleamidopropyl dimethylamine dimer dilinoleate
CID 71587460
Dibehenamidopropyldimethylamine dilinoleate
CID 71587570
2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029677
4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 38028050
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029656
11-[2-[9-[2-[2-(2-Aminoethylamino)ethylamino]ethylamino]-9-oxononyl]-5,6-dipentylcyclohex-2-en-1-yl]undec-9-enoic acid
CID 86022804
4-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 45783867
5-Hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
CID 22964420
5-Hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
CID 22964422
2-[2-(3-Acetamidopropanoylamino)ethyl]octadec-9-enoic acid
CID 54404014
(E)-3-(2,2-dimethylbutyl)-2-[2-(ethylamino)-2-oxoethyl]-5-(ethylcarbamoyl)hept-3-enedioic acid
CID 59885055
(Z)-2-[2-(3-acetamidopropanoylamino)ethyl]octadec-9-enoic acid
CID 88507301

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (CID 38029641) is 2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is CC(=O)N1CCC(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)O)C[C@H]2C(C)C)CC1.
What is the InChIKey of 2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is OMEARBJVDKNOJE-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-13(2)19-10-17(11-20(25)26)14(3)9-18(19)12-22-21(27)16-5-7-23(8-6-16)15(4)24/h9,13,16-19H,5-8,10-12H2,1-4H3,(H,22,27)(H,25,26)/t17-,18-,19-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 378.51 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 38029641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).