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

C35H54N6O5 — CID 171593859

IUPAC(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@@H](NC(=O)[C@@H]2CN(C(=O)c3cn[nH]c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)[C@@H](C)OCC2CCCCC2)C1
InChIInChI=1S/C35H54N6O5/c1-22-11-23(2)16-39(15-22)33(45)29(24(3)46-18-25-9-7-6-8-10-25)38-30(42)28-17-40(31(43)26-13-36-37-14-26)19-35(28)20-41(21-35)32(44)27-12-34(27,4)5/h13-14,22-25,27-29H,6-12,15-21H2,1-5H3,(H,36,37)(H,38,42)/t22-,23+,24-,27-,28+,29+/m1/s1
InChIKeyPFLUBWGWKYPSQL-QZYDJIGPSA-N
MW638.85 g/mol
LogP3.33
Rot. Bonds9

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

(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171593859) has the molecular formula C35H54N6O5 and a molecular weight of 638.85 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID171593859
Molecular FormulaC35H54N6O5
Molecular Weight638.85 g/mol
Exact Mass638.42
IUPAC Name(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@@H](NC(=O)[C@@H]2CN(C(=O)c3cn[nH]c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)[C@@H](C)OCC2CCCCC2)C1
InChIInChI=1S/C35H54N6O5/c1-22-11-23(2)16-39(15-22)33(45)29(24(3)46-18-25-9-7-6-8-10-25)38-30(42)28-17-40(31(43)26-13-36-37-14-26)19-35(28)20-41(21-35)32(44)27-12-34(27,4)5/h13-14,22-25,27-29H,6-12,15-21H2,1-5H3,(H,36,37)(H,38,42)/t22-,23+,24-,27-,28+,29+/m1/s1
InChIKeyPFLUBWGWKYPSQL-QZYDJIGPSA-N
XLogP3.33
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.85
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171593859) is (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H]1C[C@H](C)CN(C(=O)[C@@H](NC(=O)[C@@H]2CN(C(=O)c3cn[nH]c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)[C@@H](C)OCC2CCCCC2)C1.
What is the InChIKey of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is PFLUBWGWKYPSQL-QZYDJIGPSA-N. The full InChI is InChI=1S/C35H54N6O5/c1-22-11-23(2)16-39(15-22)33(45)29(24(3)46-18-25-9-7-6-8-10-25)38-30(42)28-17-40(31(43)26-13-36-37-14-26)19-35(28)20-41(21-35)32(44)27-12-34(27,4)5/h13-14,22-25,27-29H,6-12,15-21H2,1-5H3,(H,36,37)(H,38,42)/t22-,23+,24-,27-,28+,29+/m1/s1.
What are the key properties of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 638.85 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171593859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).