(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

C42H60N6O6 — CID 171594227

IUPAC(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCOCC1CCCN(C(=O)[C@@H](NC(=O)[C@H]2CN(C(=O)c3cnn(Cc4ccccc4)c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)[C@@H](C)OCC2CCCCC2)C1
InChIInChI=1S/C42H60N6O6/c1-29(54-25-31-14-9-6-10-15-31)36(40(52)45-17-11-16-32(20-45)24-53-4)44-37(49)35-23-46(26-42(35)27-47(28-42)39(51)34-18-41(34,2)3)38(50)33-19-43-48(22-33)21-30-12-7-5-8-13-30/h5,7-8,12-13,19,22,29,31-32,34-36H,6,9-11,14-18,20-21,23-28H2,1-4H3,(H,44,49)/t29-,32?,34-,35-,36+/m1/s1
InChIKeyBAARVKLQIPDABS-IJBLWDJWSA-N
MW744.98 g/mol
LogP4.23
Rot. Bonds13

About (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171594227) has the molecular formula C42H60N6O6 and a molecular weight of 744.98 g/mol. Its IUPAC name is (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID171594227
Molecular FormulaC42H60N6O6
Molecular Weight744.98 g/mol
Exact Mass744.46
IUPAC Name(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCOCC1CCCN(C(=O)[C@@H](NC(=O)[C@H]2CN(C(=O)c3cnn(Cc4ccccc4)c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)[C@@H](C)OCC2CCCCC2)C1
InChIInChI=1S/C42H60N6O6/c1-29(54-25-31-14-9-6-10-15-31)36(40(52)45-17-11-16-32(20-45)24-53-4)44-37(49)35-23-46(26-42(35)27-47(28-42)39(51)34-18-41(34,2)3)38(50)33-19-43-48(22-33)21-30-12-7-5-8-13-30/h5,7-8,12-13,19,22,29,31-32,34-36H,6,9-11,14-18,20-21,23-28H2,1-4H3,(H,44,49)/t29-,32?,34-,35-,36+/m1/s1
InChIKeyBAARVKLQIPDABS-IJBLWDJWSA-N
XLogP4.23
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.98
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171594227) is (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is COCC1CCCN(C(=O)[C@@H](NC(=O)[C@H]2CN(C(=O)c3cnn(Cc4ccccc4)c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)[C@@H](C)OCC2CCCCC2)C1.
What is the InChIKey of (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is BAARVKLQIPDABS-IJBLWDJWSA-N. The full InChI is InChI=1S/C42H60N6O6/c1-29(54-25-31-14-9-6-10-15-31)36(40(52)45-17-11-16-32(20-45)24-53-4)44-37(49)35-23-46(26-42(35)27-47(28-42)39(51)34-18-41(34,2)3)38(50)33-19-43-48(22-33)21-30-12-7-5-8-13-30/h5,7-8,12-13,19,22,29,31-32,34-36H,6,9-11,14-18,20-21,23-28H2,1-4H3,(H,44,49)/t29-,32?,34-,35-,36+/m1/s1.
What are the key properties of (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 744.98 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171594227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).