N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide

C35H55N5O5S2 — CID 158392790

IUPACN-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CN(C(=O)[C@@H](CCCCCS(=O)(=O)C2CC2)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C35H55N5O5S2/c41-32(36-24-27-10-7-22-46-27)29-25-40(19-14-30(29)38-34(43)39-20-17-35(15-16-35)18-21-39)33(42)31(37-26-8-3-1-4-9-26)11-5-2-6-23-47(44,45)28-12-13-28/h7,10,22,26,28-31,37H,1-6,8-9,11-21,23-25H2,(H,36,41)(H,38,43)/t29-,30+,31+/m0/s1
InChIKeyJSFCJUSJXWIFPX-OJDZSJEKSA-N
MW689.99 g/mol
LogP4.60
Rot. Bonds14

About N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide

N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 158392790) has the molecular formula C35H55N5O5S2 and a molecular weight of 689.99 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID158392790
Molecular FormulaC35H55N5O5S2
Molecular Weight689.99 g/mol
Exact Mass689.36
IUPAC NameN-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CN(C(=O)[C@@H](CCCCCS(=O)(=O)C2CC2)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C35H55N5O5S2/c41-32(36-24-27-10-7-22-46-27)29-25-40(19-14-30(29)38-34(43)39-20-17-35(15-16-35)18-21-39)33(42)31(37-26-8-3-1-4-9-26)11-5-2-6-23-47(44,45)28-12-13-28/h7,10,22,26,28-31,37H,1-6,8-9,11-21,23-25H2,(H,36,41)(H,38,43)/t29-,30+,31+/m0/s1
InChIKeyJSFCJUSJXWIFPX-OJDZSJEKSA-N
XLogP4.60
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.99
LogP ≤ 54.60
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)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide with MolForge

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Related Compounds

N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methylsulfanylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 155064987
(7R)-N-[(3S,4R)-1-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-1-oxo-2-azaspiro[4.5]decane-7-carboxamide
CID 155064975
(2S,3R)-5-N-cyclohexyl-2-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493408
(3S,4R)-1-[(2R)-2-[cyclohexyl(methyl)amino]-6-(dimethylamino)hexanoyl]-4-[(2,4-difluorobenzoyl)amino]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 154623855
(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146257564
(2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 153280667
(2R)-1-N-cyclohexyl-2-N-(thiophen-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 1468489
(2R,3S)-5-(cyclopentanecarbonyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493399
1-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 3242699
N-(thiophen-2-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 71785150
(3R)-1-N-phenyl-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 7435297
(3R)-1-(3,5-dimethylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 94082845

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-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)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 158392790) is N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-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)-7-cyclopropylsulfonylheptanoyl]-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)-7-cyclopropylsulfonylheptanoyl]-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](CCCCCS(=O)(=O)C2CC2)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2.
What is the InChIKey of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is JSFCJUSJXWIFPX-OJDZSJEKSA-N. The full InChI is InChI=1S/C35H55N5O5S2/c41-32(36-24-27-10-7-22-46-27)29-25-40(19-14-30(29)38-34(43)39-20-17-35(15-16-35)18-21-39)33(42)31(37-26-8-3-1-4-9-26)11-5-2-6-23-47(44,45)28-12-13-28/h7,10,22,26,28-31,37H,1-6,8-9,11-21,23-25H2,(H,36,41)(H,38,43)/t29-,30+,31+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(3S,4R)-1-[(2R)-2-(cyclohexylamino)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 689.99 g/mol, XLogP of 4.60, 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)-7-cyclopropylsulfonylheptanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 158392790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).