6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid

C22H36N2O4 — CID 54347097

IUPAC6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid
SMILESO=C(O)CCC=CC[C@@H]1C[C@@H]1CNC(=O)CNC(=O)CCCC1CCCCC1
InChIInChI=1S/C22H36N2O4/c25-20(12-7-10-17-8-3-1-4-9-17)24-16-21(26)23-15-19-14-18(19)11-5-2-6-13-22(27)28/h2,5,17-19H,1,3-4,6-16H2,(H,23,26)(H,24,25)(H,27,28)/t18-,19-/m1/s1
InChIKeyUDBGNODNYJLKDO-RTBURBONSA-N
MW392.54 g/mol
LogP3.42
Rot. Bonds13

About 6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid

6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid (PubChem CID 54347097) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is 6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid
PubChem CID54347097
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid
SMILESO=C(O)CCC=CC[C@@H]1C[C@@H]1CNC(=O)CNC(=O)CCCC1CCCCC1
InChIInChI=1S/C22H36N2O4/c25-20(12-7-10-17-8-3-1-4-9-17)24-16-21(26)23-15-19-14-18(19)11-5-2-6-13-22(27)28/h2,5,17-19H,1,3-4,6-16H2,(H,23,26)(H,24,25)(H,27,28)/t18-,19-/m1/s1
InChIKeyUDBGNODNYJLKDO-RTBURBONSA-N
XLogP3.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-7-[2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid
CID 44209719
methyl (Z)-7-[2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoate
CID 44209720
(Z)-6-[2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid
CID 44209721
methyl (Z)-6-[2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoate
CID 44209722
Einecs 282-467-2
CID 119057627
(Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid
CID 15704417
5-Hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
CID 22964422
7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid
CID 53963853
2-[[1-(2-Carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 67603779
2-[(3S,6R,10E)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 70247721
2-[3-(Cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 70247722
2-[(3S,6R)-3-(cyclohexylmethyl)-1-methyl-2,5-dioxo-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 70247724

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid?
The IUPAC name of 6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid (CID 54347097) is 6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid.
What is the SMILES notation for 6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid?
The canonical SMILES for 6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid is O=C(O)CCC=CC[C@@H]1C[C@@H]1CNC(=O)CNC(=O)CCCC1CCCCC1.
What is the InChIKey of 6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid?
The InChIKey is UDBGNODNYJLKDO-RTBURBONSA-N. The full InChI is InChI=1S/C22H36N2O4/c25-20(12-7-10-17-8-3-1-4-9-17)24-16-21(26)23-15-19-14-18(19)11-5-2-6-13-22(27)28/h2,5,17-19H,1,3-4,6-16H2,(H,23,26)(H,24,25)(H,27,28)/t18-,19-/m1/s1.
What are the key properties of 6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid?
6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid has a molecular weight of 392.54 g/mol, XLogP of 3.42, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hex-4-enoic acid is sourced from PubChem (CID 54347097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).