[(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate

C33H51N5O5S — CID 154623845

IUPAC[(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate
SMILESCC(=O)OCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
InChIInChI=1S/C33H51N5O5S/c1-24(39)43-20-6-5-11-29(35-25-8-3-2-4-9-25)31(41)38-17-12-28(27(23-38)30(40)34-22-26-10-7-21-44-26)36-32(42)37-18-15-33(13-14-33)16-19-37/h7,10,21,25,27-29,35H,2-6,8-9,11-20,22-23H2,1H3,(H,34,40)(H,36,42)/t27-,28+,29+/m0/s1
InChIKeyJSBBHFZJVAUMTR-ZGIBFIJWSA-N
MW629.87 g/mol
LogP4.19
Rot. Bonds12

About [(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate

[(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate (PubChem CID 154623845) has the molecular formula C33H51N5O5S and a molecular weight of 629.87 g/mol. Its IUPAC name is [(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate
PubChem CID154623845
Molecular FormulaC33H51N5O5S
Molecular Weight629.87 g/mol
Exact Mass629.36
IUPAC Name[(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate
SMILESCC(=O)OCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
InChIInChI=1S/C33H51N5O5S/c1-24(39)43-20-6-5-11-29(35-25-8-3-2-4-9-25)31(41)38-17-12-28(27(23-38)30(40)34-22-26-10-7-21-44-26)36-32(42)37-18-15-33(13-14-33)16-19-37/h7,10,21,25,27-29,35H,2-6,8-9,11-20,22-23H2,1H3,(H,34,40)(H,36,42)/t27-,28+,29+/m0/s1
InChIKeyJSBBHFZJVAUMTR-ZGIBFIJWSA-N
XLogP4.19
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.87
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate?
The IUPAC name of [(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate (CID 154623845) is [(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate.
What is the SMILES notation for [(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate?
The canonical SMILES for [(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate is CC(=O)OCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1.
What is the InChIKey of [(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate?
The InChIKey is JSBBHFZJVAUMTR-ZGIBFIJWSA-N. The full InChI is InChI=1S/C33H51N5O5S/c1-24(39)43-20-6-5-11-29(35-25-8-3-2-4-9-25)31(41)38-17-12-28(27(23-38)30(40)34-22-26-10-7-21-44-26)36-32(42)37-18-15-33(13-14-33)16-19-37/h7,10,21,25,27-29,35H,2-6,8-9,11-20,22-23H2,1H3,(H,34,40)(H,36,42)/t27-,28+,29+/m0/s1.
What are the key properties of [(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate?
[(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate has a molecular weight of 629.87 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-6-[(3S,4R)-4-(6-azaspiro[2.5]octane-6-carbonylamino)-3-(thiophen-2-ylmethylcarbamoyl)piperidin-1-yl]-5-(cyclohexylamino)-6-oxohexyl] acetate is sourced from PubChem (CID 154623845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).