ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen

C50H82N4O8 — CID 164604307

IUPACethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen
SMILESCC.CCC(C)C(=O)NC(c1cccc(C2CCOCC2)n1)C1CCCO1.COC(=O)c1ccc(C2CCN(C(=O)C(NC(=O)C(C)C)C(C)OCC3CCCCC3)CC2)cc1.[H][H].[H][H]
InChIInChI=1S/C28H42N2O5.C20H30N2O3.C2H6.2H2/c1-19(2)26(31)29-25(20(3)35-18-21-8-6-5-7-9-21)27(32)30-16-14-23(15-17-30)22-10-12-24(13-11-22)28(33)34-4;1-3-14(2)20(23)22-19(18-8-5-11-25-18)17-7-4-6-16(21-17)15-9-12-24-13-10-15;1-2;;/h10-13,19-21,23,25H,5-9,14-18H2,1-4H3,(H,29,31);4,6-7,14-15,18-19H,3,5,8-13H2,1-2H3,(H,22,23);1-2H3;2*1H
InChIKeyNEGBGOMCUOMPPN-UHFFFAOYSA-N
MW867.23 g/mol
LogP9.18
Rot. Bonds15

About ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen

ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen (PubChem CID 164604307) has the molecular formula C50H82N4O8 and a molecular weight of 867.23 g/mol. Its IUPAC name is ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen
PubChem CID164604307
Molecular FormulaC50H82N4O8
Molecular Weight867.23 g/mol
Exact Mass866.61
IUPAC Nameethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen
SMILESCC.CCC(C)C(=O)NC(c1cccc(C2CCOCC2)n1)C1CCCO1.COC(=O)c1ccc(C2CCN(C(=O)C(NC(=O)C(C)C)C(C)OCC3CCCCC3)CC2)cc1.[H][H].[H][H]
InChIInChI=1S/C28H42N2O5.C20H30N2O3.C2H6.2H2/c1-19(2)26(31)29-25(20(3)35-18-21-8-6-5-7-9-21)27(32)30-16-14-23(15-17-30)22-10-12-24(13-11-22)28(33)34-4;1-3-14(2)20(23)22-19(18-8-5-11-25-18)17-7-4-6-16(21-17)15-9-12-24-13-10-15;1-2;;/h10-13,19-21,23,25H,5-9,14-18H2,1-4H3,(H,29,31);4,6-7,14-15,18-19H,3,5,8-13H2,1-2H3,(H,22,23);1-2H3;2*1H
InChIKeyNEGBGOMCUOMPPN-UHFFFAOYSA-N
XLogP9.18
TPSA145.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.23
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen?
The IUPAC name of ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen (CID 164604307) is ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen.
What is the SMILES notation for ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen?
The canonical SMILES for ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen is CC.CCC(C)C(=O)NC(c1cccc(C2CCOCC2)n1)C1CCCO1.COC(=O)c1ccc(C2CCN(C(=O)C(NC(=O)C(C)C)C(C)OCC3CCCCC3)CC2)cc1.[H][H].[H][H].
What is the InChIKey of ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen?
The InChIKey is NEGBGOMCUOMPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O5.C20H30N2O3.C2H6.2H2/c1-19(2)26(31)29-25(20(3)35-18-21-8-6-5-7-9-21)27(32)30-16-14-23(15-17-30)22-10-12-24(13-11-22)28(33)34-4;1-3-14(2)20(23)22-19(18-8-5-11-25-18)17-7-4-6-16(21-17)15-9-12-24-13-10-15;1-2;;/h10-13,19-21,23,25H,5-9,14-18H2,1-4H3,(H,29,31);4,6-7,14-15,18-19H,3,5,8-13H2,1-2H3,(H,22,23);1-2H3;2*1H.
What are the key properties of ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen?
ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen has a molecular weight of 867.23 g/mol, XLogP of 9.18, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen is sourced from PubChem (CID 164604307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).