N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide

C33H54N6O5S2 — CID 154623850

IUPACN-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCN(CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)S(C)(=O)=O
InChIInChI=1S/C33H54N6O5S2/c1-37(46(2,43)44)18-7-6-12-29(35-25-9-4-3-5-10-25)31(41)39-19-13-28(27(24-39)30(40)34-23-26-11-8-22-45-26)36-32(42)38-20-16-33(14-15-33)17-21-38/h8,11,22,25,27-29,35H,3-7,9-10,12-21,23-24H2,1-2H3,(H,34,40)(H,36,42)/t27-,28+,29+/m0/s1
InChIKeyFXYOMAYKWCZNPH-ZGIBFIJWSA-N
MW678.97 g/mol
LogP3.52
Rot. Bonds13

About N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide

N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 154623850) has the molecular formula C33H54N6O5S2 and a molecular weight of 678.97 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID154623850
Molecular FormulaC33H54N6O5S2
Molecular Weight678.97 g/mol
Exact Mass678.36
IUPAC NameN-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCN(CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)S(C)(=O)=O
InChIInChI=1S/C33H54N6O5S2/c1-37(46(2,43)44)18-7-6-12-29(35-25-9-4-3-5-10-25)31(41)39-19-13-28(27(24-39)30(40)34-23-26-11-8-22-45-26)36-32(42)38-20-16-33(14-15-33)17-21-38/h8,11,22,25,27-29,35H,3-7,9-10,12-21,23-24H2,1-2H3,(H,34,40)(H,36,42)/t27-,28+,29+/m0/s1
InChIKeyFXYOMAYKWCZNPH-ZGIBFIJWSA-N
XLogP3.52
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.97
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The IUPAC name of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 154623850) is N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is CN(CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)S(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is FXYOMAYKWCZNPH-ZGIBFIJWSA-N. The full InChI is InChI=1S/C33H54N6O5S2/c1-37(46(2,43)44)18-7-6-12-29(35-25-9-4-3-5-10-25)31(41)39-19-13-28(27(24-39)30(40)34-23-26-11-8-22-45-26)36-32(42)38-20-16-33(14-15-33)17-21-38/h8,11,22,25,27-29,35H,3-7,9-10,12-21,23-24H2,1-2H3,(H,34,40)(H,36,42)/t27-,28+,29+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 678.97 g/mol, XLogP of 3.52, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methyl(methylsulfonyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 154623850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).