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

C34H53F3N6O5S2 — CID 155059092

IUPACN-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCS(=O)(=O)N(CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)CC(F)(F)F
InChIInChI=1S/C34H53F3N6O5S2/c1-50(47,48)43(24-34(35,36)37)17-6-5-11-29(39-25-8-3-2-4-9-25)31(45)42-18-12-28(27(23-42)30(44)38-22-26-10-7-21-49-26)40-32(46)41-19-15-33(13-14-33)16-20-41/h7,10,21,25,27-29,39H,2-6,8-9,11-20,22-24H2,1H3,(H,38,44)(H,40,46)/t27-,28+,29+/m0/s1
InChIKeyRSUKODPGJIIOTC-ZGIBFIJWSA-N
MW746.96 g/mol
LogP4.45
Rot. Bonds14

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

N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 155059092) has the molecular formula C34H53F3N6O5S2 and a molecular weight of 746.96 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methylsulfonyl(2,2,2-trifluoroethyl)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-[methylsulfonyl(2,2,2-trifluoroethyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID155059092
Molecular FormulaC34H53F3N6O5S2
Molecular Weight746.96 g/mol
Exact Mass746.35
IUPAC NameN-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCS(=O)(=O)N(CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)CC(F)(F)F
InChIInChI=1S/C34H53F3N6O5S2/c1-50(47,48)43(24-34(35,36)37)17-6-5-11-29(39-25-8-3-2-4-9-25)31(45)42-18-12-28(27(23-42)30(44)38-22-26-10-7-21-49-26)40-32(46)41-19-15-33(13-14-33)16-20-41/h7,10,21,25,27-29,39H,2-6,8-9,11-20,22-24H2,1H3,(H,38,44)(H,40,46)/t27-,28+,29+/m0/s1
InChIKeyRSUKODPGJIIOTC-ZGIBFIJWSA-N
XLogP4.45
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.96
LogP ≤ 54.45
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-[methylsulfonyl(2,2,2-trifluoroethyl)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-[methylsulfonyl(2,2,2-trifluoroethyl)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-[methylsulfonyl(2,2,2-trifluoroethyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 155059092) is N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methylsulfonyl(2,2,2-trifluoroethyl)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-[methylsulfonyl(2,2,2-trifluoroethyl)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-[methylsulfonyl(2,2,2-trifluoroethyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is CS(=O)(=O)N(CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)CC(F)(F)F.
What is the InChIKey of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is RSUKODPGJIIOTC-ZGIBFIJWSA-N. The full InChI is InChI=1S/C34H53F3N6O5S2/c1-50(47,48)43(24-34(35,36)37)17-6-5-11-29(39-25-8-3-2-4-9-25)31(45)42-18-12-28(27(23-42)30(44)38-22-26-10-7-21-49-26)40-32(46)41-19-15-33(13-14-33)16-20-41/h7,10,21,25,27-29,39H,2-6,8-9,11-20,22-24H2,1H3,(H,38,44)(H,40,46)/t27-,28+,29+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 746.96 g/mol, XLogP of 4.45, 14 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-[methylsulfonyl(2,2,2-trifluoroethyl)amino]hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 155059092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).