2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid

C38H53NO2 — CID 163070355

IUPAC2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid
SMILESNCC[C@@H]1[C@@H](CC(=O)O)[C@@H](Cc2ccccc2)C=C[C@H]1C[C@@H](C/C=C\CCC1CCCCC1)CCc1ccccc1
InChIInChI=1S/C38H53NO2/c39-26-25-36-34(23-24-35(37(36)29-38(40)41)27-32-18-10-4-11-19-32)28-33(22-21-31-16-8-2-9-17-31)20-12-3-7-15-30-13-5-1-6-14-30/h2-4,8-12,16-19,23-24,30,33-37H,1,5-7,13-15,20-22,25-29,39H2,(H,40,41)/b12-3-/t33-,34-,35+,36-,37-/m0/s1
InChIKeyHCIBSRZYSCWXEK-WMEXEDJNSA-N
MW555.85 g/mol
LogP9.03
Rot. Bonds16

About 2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid

2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid (PubChem CID 163070355) has the molecular formula C38H53NO2 and a molecular weight of 555.85 g/mol. Its IUPAC name is 2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid
PubChem CID163070355
Molecular FormulaC38H53NO2
Molecular Weight555.85 g/mol
Exact Mass555.41
IUPAC Name2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid
SMILESNCC[C@@H]1[C@@H](CC(=O)O)[C@@H](Cc2ccccc2)C=C[C@H]1C[C@@H](C/C=C\CCC1CCCCC1)CCc1ccccc1
InChIInChI=1S/C38H53NO2/c39-26-25-36-34(23-24-35(37(36)29-38(40)41)27-32-18-10-4-11-19-32)28-33(22-21-31-16-8-2-9-17-31)20-12-3-7-15-30-13-5-1-6-14-30/h2-4,8-12,16-19,23-24,30,33-37H,1,5-7,13-15,20-22,25-29,39H2,(H,40,41)/b12-3-/t33-,34-,35+,36-,37-/m0/s1
InChIKeyHCIBSRZYSCWXEK-WMEXEDJNSA-N
XLogP9.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.85
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid with MolForge

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Related Compounds

(2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid
CID 162805502
(Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid
CID 163017288
12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid
CID 163017286
2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid
CID 163063071
cyclopentylmethylbenzene;formamide
CID 174870384
[3-(cyclohexylmethyl)-6-phenylhexyl]benzene
CID 173252623
[6-cyclopentyl-3-(3-cyclopentylpropyl)hexyl]benzene
CID 564248
2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid
CID 162811944
1-cyclohexyl-5-phenylpentan-3-amine
CID 115793645
2-phenylethylcyclooctane
CID 54073487
(1-cyclohexyl-5-phenylpentan-3-yl)hydrazine
CID 105285878
2-(4-benzylazonan-1-yl)acetic acid
CID 69364417

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid (CID 163070355) is 2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid is NCC[C@@H]1[C@@H](CC(=O)O)[C@@H](Cc2ccccc2)C=C[C@H]1C[C@@H](C/C=C\CCC1CCCCC1)CCc1ccccc1.
What is the InChIKey of 2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid?
The InChIKey is HCIBSRZYSCWXEK-WMEXEDJNSA-N. The full InChI is InChI=1S/C38H53NO2/c39-26-25-36-34(23-24-35(37(36)29-38(40)41)27-32-18-10-4-11-19-32)28-33(22-21-31-16-8-2-9-17-31)20-12-3-7-15-30-13-5-1-6-14-30/h2-4,8-12,16-19,23-24,30,33-37H,1,5-7,13-15,20-22,25-29,39H2,(H,40,41)/b12-3-/t33-,34-,35+,36-,37-/m0/s1.
What are the key properties of 2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid?
2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid has a molecular weight of 555.85 g/mol, XLogP of 9.03, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 163070355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).