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

C33H52N6O4S — CID 155059094

IUPACN-[(3S,4R)-1-[(2R)-6-acetamido-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCC(=O)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
InChIInChI=1S/C33H52N6O4S/c1-24(40)34-17-6-5-11-29(36-25-8-3-2-4-9-25)31(42)39-18-12-28(27(23-39)30(41)35-22-26-10-7-21-44-26)37-32(43)38-19-15-33(13-14-33)16-20-38/h7,10,21,25,27-29,36H,2-6,8-9,11-20,22-23H2,1H3,(H,34,40)(H,35,41)(H,37,43)/t27-,28+,29+/m0/s1
InChIKeyTZZKNOHEAZAJNG-ZGIBFIJWSA-N
MW628.88 g/mol
LogP3.76
Rot. Bonds12

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

N-[(3S,4R)-1-[(2R)-6-acetamido-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 155059094) has the molecular formula C33H52N6O4S and a molecular weight of 628.88 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2R)-6-acetamido-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2R)-6-acetamido-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID155059094
Molecular FormulaC33H52N6O4S
Molecular Weight628.88 g/mol
Exact Mass628.38
IUPAC NameN-[(3S,4R)-1-[(2R)-6-acetamido-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCC(=O)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
InChIInChI=1S/C33H52N6O4S/c1-24(40)34-17-6-5-11-29(36-25-8-3-2-4-9-25)31(42)39-18-12-28(27(23-39)30(41)35-22-26-10-7-21-44-26)37-32(43)38-19-15-33(13-14-33)16-20-38/h7,10,21,25,27-29,36H,2-6,8-9,11-20,22-23H2,1H3,(H,34,40)(H,35,41)(H,37,43)/t27-,28+,29+/m0/s1
InChIKeyTZZKNOHEAZAJNG-ZGIBFIJWSA-N
XLogP3.76
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.88
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-6,6-dimethyl-2-{[1-oxo-1-({[(thiophen-2-ylmethyl)carbamoyl]methyl}carbamoyl)pentan-2-yl]carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 16087142
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(thiophen-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885448
(1S,4S,5R)-3-[(2S)-2-[[(1R)-1-[(4,4-dimethyl-2,6-dioxo-1-piperidyl)methyl]-2,2-dimethyl-propyl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[1-[2-oxo-2-(2-thienylmethylamino)acetyl]pentyl]-3-azabicyclo[3.1.0]hexane-4-carboxamide
CID 25231646
N-{(3S,4R)-1-[N~2~-cyclohexyl-N~6~-(methylsulfonyl)-N~6~-(2,2,2-trifluoroethyl)-D-lysyl]-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide
CID 155059092
N-{(3S,4R)-1-[N~2~-cyclohexyl-N~6~-(2,2,2-trifluoroethyl)-D-lysyl]-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide
CID 155064972
N-{(3S,4R)-1-(N~2~-cyclohexyl-D-lysyl)-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide
CID 134524393
US10875851, Example 99
CID 146257331
N-{(3S,4R)-1-(N~2~-cyclohexyl-N~2~,N~6~,N~6~-trimethyl-D-lysyl)-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide
CID 154623824
N-[(3S,4R)-1-(N~2~-cyclohexyl-D-lysyl)-3-{[(4-methylthiophen-2-yl)methyl]carbamoyl}pi-peridin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 154623828
N-{(3S,4R)-1-[N-cyclohexyl-6-(1,1-dioxidoisothiazolidin-2-yl)-D-norleucyl]-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide
CID 154623830
N-{(3S,4R)-1-(N-cyclohexyl-3-piperidin-4-yl-D-alanyl)-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide
CID 154623835
N-{(3S,4R)-1-(N~2~-cyclohexyl-N~6~,N~6~-dimethyl-D-lysyl)-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide
CID 154623841

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2R)-6-acetamido-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The IUPAC name of N-[(3S,4R)-1-[(2R)-6-acetamido-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 155059094) is N-[(3S,4R)-1-[(2R)-6-acetamido-2-(cyclohexylamino)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)-6-acetamido-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-[(2R)-6-acetamido-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is CC(=O)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1.
What is the InChIKey of N-[(3S,4R)-1-[(2R)-6-acetamido-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is TZZKNOHEAZAJNG-ZGIBFIJWSA-N. The full InChI is InChI=1S/C33H52N6O4S/c1-24(40)34-17-6-5-11-29(36-25-8-3-2-4-9-25)31(42)39-18-12-28(27(23-39)30(41)35-22-26-10-7-21-44-26)37-32(43)38-19-15-33(13-14-33)16-20-38/h7,10,21,25,27-29,36H,2-6,8-9,11-20,22-23H2,1H3,(H,34,40)(H,35,41)(H,37,43)/t27-,28+,29+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2R)-6-acetamido-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(3S,4R)-1-[(2R)-6-acetamido-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 628.88 g/mol, XLogP of 3.76, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(2R)-6-acetamido-2-(cyclohexylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 155059094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).