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

C34H54N6O5S2 — CID 154623830

IUPACN-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CN(C(=O)[C@@H](CCCCN2CCCS2(=O)=O)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C34H54N6O5S2/c41-31(35-24-27-10-6-22-46-27)28-25-39(19-12-29(28)37-33(43)38-20-15-34(13-14-34)16-21-38)32(42)30(36-26-8-2-1-3-9-26)11-4-5-17-40-18-7-23-47(40,44)45/h6,10,22,26,28-30,36H,1-5,7-9,11-21,23-25H2,(H,35,41)(H,37,43)/t28-,29+,30+/m0/s1
InChIKeyFYJJZXQUGYVBMR-FRXPANAUSA-N
MW690.98 g/mol
LogP3.66
Rot. Bonds12

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

N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 154623830) has the molecular formula C34H54N6O5S2 and a molecular weight of 690.98 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(1,1-dioxo-1,2-thiazolidin-2-yl)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-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID154623830
Molecular FormulaC34H54N6O5S2
Molecular Weight690.98 g/mol
Exact Mass690.36
IUPAC NameN-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CN(C(=O)[C@@H](CCCCN2CCCS2(=O)=O)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C34H54N6O5S2/c41-31(35-24-27-10-6-22-46-27)28-25-39(19-12-29(28)37-33(43)38-20-15-34(13-14-34)16-21-38)32(42)30(36-26-8-2-1-3-9-26)11-4-5-17-40-18-7-23-47(40,44)45/h6,10,22,26,28-30,36H,1-5,7-9,11-21,23-25H2,(H,35,41)(H,37,43)/t28-,29+,30+/m0/s1
InChIKeyFYJJZXQUGYVBMR-FRXPANAUSA-N
XLogP3.66
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.98
LogP ≤ 53.66
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-(1,1-dioxo-1,2-thiazolidin-2-yl)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-(1,1-dioxo-1,2-thiazolidin-2-yl)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-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 154623830) is N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(1,1-dioxo-1,2-thiazolidin-2-yl)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-(1,1-dioxo-1,2-thiazolidin-2-yl)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-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is O=C(NCc1cccs1)[C@H]1CN(C(=O)[C@@H](CCCCN2CCCS2(=O)=O)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2.
What is the InChIKey of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is FYJJZXQUGYVBMR-FRXPANAUSA-N. The full InChI is InChI=1S/C34H54N6O5S2/c41-31(35-24-27-10-6-22-46-27)28-25-39(19-12-29(28)37-33(43)38-20-15-34(13-14-34)16-21-38)32(42)30(36-26-8-2-1-3-9-26)11-4-5-17-40-18-7-23-47(40,44)45/h6,10,22,26,28-30,36H,1-5,7-9,11-21,23-25H2,(H,35,41)(H,37,43)/t28-,29+,30+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-6-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 690.98 g/mol, XLogP of 3.66, 12 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-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 154623830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).