2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid

C22H36N2O4 — CID 70247721

IUPAC2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
SMILESCN1CCC/C=C/CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C1=O
InChIInChI=1S/C22H36N2O4/c1-24-14-10-5-3-2-4-9-13-18(16-20(25)26)21(27)23-19(22(24)28)15-17-11-7-6-8-12-17/h2-3,17-19H,4-16H2,1H3,(H,23,27)(H,25,26)/b3-2+/t18-,19+/m1/s1
InChIKeyHPWAVHVUONUBCC-KTBRJVSMSA-N
MW392.54 g/mol
LogP3.51
Rot. Bonds4

About 2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid

2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid (PubChem CID 70247721) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
PubChem CID70247721
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
SMILESCN1CCC/C=C/CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C1=O
InChIInChI=1S/C22H36N2O4/c1-24-14-10-5-3-2-4-9-13-18(16-20(25)26)21(27)23-19(22(24)28)15-17-11-7-6-8-12-17/h2-3,17-19H,4-16H2,1H3,(H,23,27)(H,25,26)/b3-2+/t18-,19+/m1/s1
InChIKeyHPWAVHVUONUBCC-KTBRJVSMSA-N
XLogP3.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid
CID 44209719
(Z)-6-[2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid
CID 44209721
2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 15511720
(Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid
CID 15704417
(E)-9,9-dimethyl-2-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-3-[(E)-prop-1-enyl]undec-6-enoic acid
CID 18723781
3-[[3-Methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 20596418
7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid
CID 53963853
6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid
CID 54347097
(Z)-3-[2-[2-[[(Z)-11-carboxy-2-(carboxymethyl)-3-octylundec-4-enoyl]amino]ethylamino]ethylcarbamoyl]-4-octyltridec-5-enedioic acid
CID 57610046
(2S)-2-cyclohexyl-2-[[(2S)-2-[[hydroxy(methyl)boranyl]amino]non-8-enoyl]amino]acetic acid
CID 57624460
(2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59101089
2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 70244691

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
The IUPAC name of 2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid (CID 70247721) is 2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
The canonical SMILES for 2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid is CN1CCC/C=C/CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C1=O.
What is the InChIKey of 2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
The InChIKey is HPWAVHVUONUBCC-KTBRJVSMSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-24-14-10-5-3-2-4-9-13-18(16-20(25)26)21(27)23-19(22(24)28)15-17-11-7-6-8-12-17/h2-3,17-19H,4-16H2,1H3,(H,23,27)(H,25,26)/b3-2+/t18-,19+/m1/s1.
What are the key properties of 2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid?
2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid has a molecular weight of 392.54 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid is sourced from PubChem (CID 70247721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).