(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C33H51N7O5 — CID 164604870

IUPAC(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCc1nc(C(=O)N2C[C@@H](C(=O)N[C@H](C(=O)N3CCCCC3)[C@@H](C)OCC3CCCCC3)C3(C2)CN(C(=O)[C@H]2CC2(C)C)C3)n[nH]1
InChIInChI=1S/C33H51N7O5/c1-21(45-17-23-11-7-5-8-12-23)26(30(43)38-13-9-6-10-14-38)35-28(41)25-16-39(31(44)27-34-22(2)36-37-27)18-33(25)19-40(20-33)29(42)24-15-32(24,3)4/h21,23-26H,5-20H2,1-4H3,(H,35,41)(H,34,36,37)/t21-,24-,25+,26+/m1/s1
InChIKeySDJVSVLHTPTMOY-AFQFEXIYSA-N
MW625.81 g/mol
LogP2.54
Rot. Bonds9

About (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604870) has the molecular formula C33H51N7O5 and a molecular weight of 625.81 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID164604870
Molecular FormulaC33H51N7O5
Molecular Weight625.81 g/mol
Exact Mass625.40
IUPAC Name(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCc1nc(C(=O)N2C[C@@H](C(=O)N[C@H](C(=O)N3CCCCC3)[C@@H](C)OCC3CCCCC3)C3(C2)CN(C(=O)[C@H]2CC2(C)C)C3)n[nH]1
InChIInChI=1S/C33H51N7O5/c1-21(45-17-23-11-7-5-8-12-23)26(30(43)38-13-9-6-10-14-38)35-28(41)25-16-39(31(44)27-34-22(2)36-37-27)18-33(25)19-40(20-33)29(42)24-15-32(24,3)4/h21,23-26H,5-20H2,1-4H3,(H,35,41)(H,34,36,37)/t21-,24-,25+,26+/m1/s1
InChIKeySDJVSVLHTPTMOY-AFQFEXIYSA-N
XLogP2.54
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.81
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604870) is (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is Cc1nc(C(=O)N2C[C@@H](C(=O)N[C@H](C(=O)N3CCCCC3)[C@@H](C)OCC3CCCCC3)C3(C2)CN(C(=O)[C@H]2CC2(C)C)C3)n[nH]1.
What is the InChIKey of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is SDJVSVLHTPTMOY-AFQFEXIYSA-N. The full InChI is InChI=1S/C33H51N7O5/c1-21(45-17-23-11-7-5-8-12-23)26(30(43)38-13-9-6-10-14-38)35-28(41)25-16-39(31(44)27-34-22(2)36-37-27)18-33(25)19-40(20-33)29(42)24-15-32(24,3)4/h21,23-26H,5-20H2,1-4H3,(H,35,41)(H,34,36,37)/t21-,24-,25+,26+/m1/s1.
What are the key properties of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 625.81 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).