(Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid

C23H38N2O4 — CID 15704417

IUPAC(Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1C[C@@H]1CNC(=O)CNC(=O)CCCC1CCCCC1
InChIInChI=1S/C23H38N2O4/c26-21(13-8-11-18-9-4-3-5-10-18)25-17-22(27)24-16-20-15-19(20)12-6-1-2-7-14-23(28)29/h1,6,18-20H,2-5,7-17H2,(H,24,27)(H,25,26)(H,28,29)/b6-1-/t19-,20-/m1/s1
InChIKeyJMUQRRCKJCJNJM-LIXQHWFTSA-N
MW406.57 g/mol
LogP3.81
Rot. Bonds14

About (Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid

(Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid (PubChem CID 15704417) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is (Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid
PubChem CID15704417
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name(Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1C[C@@H]1CNC(=O)CNC(=O)CCCC1CCCCC1
InChIInChI=1S/C23H38N2O4/c26-21(13-8-11-18-9-4-3-5-10-18)25-17-22(27)24-16-20-15-19(20)12-6-1-2-7-14-23(28)29/h1,6,18-20H,2-5,7-17H2,(H,24,27)(H,25,26)(H,28,29)/b6-1-/t19-,20-/m1/s1
InChIKeyJMUQRRCKJCJNJM-LIXQHWFTSA-N
XLogP3.81
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid (CID 15704417) is (Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1C[C@@H]1CNC(=O)CNC(=O)CCCC1CCCCC1.
What is the InChIKey of (Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid?
The InChIKey is JMUQRRCKJCJNJM-LIXQHWFTSA-N. The full InChI is InChI=1S/C23H38N2O4/c26-21(13-8-11-18-9-4-3-5-10-18)25-17-22(27)24-16-20-15-19(20)12-6-1-2-7-14-23(28)29/h1,6,18-20H,2-5,7-17H2,(H,24,27)(H,25,26)(H,28,29)/b6-1-/t19-,20-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid?
(Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid has a molecular weight of 406.57 g/mol, XLogP of 3.81, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S)-2-[[[2-(4-cyclohexylbutanoylamino)acetyl]amino]methyl]cyclopropyl]hept-5-enoic acid is sourced from PubChem (CID 15704417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).