N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen

C39H64N4O5S — CID 170757858

IUPACN-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen
SMILESC=C/C(=C\C=C(C)C)C1CCN(C(=O)[C@@H](NC(=O)C2CN(C(=O)c3cn(C)s3)CC23CCOCC3)[C@@H](C)OCC2CCCCC2)CC1.CC.[H][H]
InChIInChI=1S/C37H56N4O5S.C2H6.H2/c1-6-29(13-12-26(2)3)30-14-18-40(19-15-30)36(44)33(27(4)46-24-28-10-8-7-9-11-28)38-34(42)31-22-41(35(43)32-23-39(5)47-32)25-37(31)16-20-45-21-17-37;1-2;/h6,12-13,23,27-28,30-31,33H,1,7-11,14-22,24-25H2,2-5H3,(H,38,42);1-2H3;1H/b29-13+;;/t27-,31?,33+;;/m1../s1
InChIKeyIDVOWDVVYFHQQI-RWGCDCHXSA-N
MW701.03 g/mol
LogP7.01
Rot. Bonds11

About N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen

N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen (PubChem CID 170757858) has the molecular formula C39H64N4O5S and a molecular weight of 701.03 g/mol. Its IUPAC name is N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen
PubChem CID170757858
Molecular FormulaC39H64N4O5S
Molecular Weight701.03 g/mol
Exact Mass700.46
IUPAC NameN-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen
SMILESC=C/C(=C\C=C(C)C)C1CCN(C(=O)[C@@H](NC(=O)C2CN(C(=O)c3cn(C)s3)CC23CCOCC3)[C@@H](C)OCC2CCCCC2)CC1.CC.[H][H]
InChIInChI=1S/C37H56N4O5S.C2H6.H2/c1-6-29(13-12-26(2)3)30-14-18-40(19-15-30)36(44)33(27(4)46-24-28-10-8-7-9-11-28)38-34(42)31-22-41(35(43)32-23-39(5)47-32)25-37(31)16-20-45-21-17-37;1-2;/h6,12-13,23,27-28,30-31,33H,1,7-11,14-22,24-25H2,2-5H3,(H,38,42);1-2H3;1H/b29-13+;;/t27-,31?,33+;;/m1../s1
InChIKeyIDVOWDVVYFHQQI-RWGCDCHXSA-N
XLogP7.01
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.03
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen?
The IUPAC name of N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen (CID 170757858) is N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen.
What is the SMILES notation for N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen?
The canonical SMILES for N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen is C=C/C(=C\C=C(C)C)C1CCN(C(=O)[C@@H](NC(=O)C2CN(C(=O)c3cn(C)s3)CC23CCOCC3)[C@@H](C)OCC2CCCCC2)CC1.CC.[H][H].
What is the InChIKey of N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen?
The InChIKey is IDVOWDVVYFHQQI-RWGCDCHXSA-N. The full InChI is InChI=1S/C37H56N4O5S.C2H6.H2/c1-6-29(13-12-26(2)3)30-14-18-40(19-15-30)36(44)33(27(4)46-24-28-10-8-7-9-11-28)38-34(42)31-22-41(35(43)32-23-39(5)47-32)25-37(31)16-20-45-21-17-37;1-2;/h6,12-13,23,27-28,30-31,33H,1,7-11,14-22,24-25H2,2-5H3,(H,38,42);1-2H3;1H/b29-13+;;/t27-,31?,33+;;/m1../s1.
What are the key properties of N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen?
N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen has a molecular weight of 701.03 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 170757858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).