(5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C28H39N7O5S — CID 171593820

About (5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171593820) has the molecular formula C28H39N7O5S and a molecular weight of 585.73 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 171593820
• Molecular Formula: C28H39N7O5S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.27
• IUPAC Name: (5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: CNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(Cc1ccn[nH]1)C2)[C@@H](C)OCC12CCC(CC1)OC2
• InChI: InChI=1S/C28H39N7O5S/c1-18(39-15-27-6-3-20(4-7-27)40-16-27)23(25(37)29-2)32-24(36)21-11-35(26(38)22-9-30-17-41-22)14-28(21)12-34(13-28)10-19-5-8-31-33-19/h5,8-9,17-18,20-21,23H,3-4,6-7,10-16H2,1-2H3,(H,29,37)(H,31,33)(H,32,36)/t18-,20?,21+,23+,27?/m1/s1
• InChIKey: DJAJFOIOJMBFKG-AHKMYVJGSA-N
• XLogP: 1.04
• TPSA: 141.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of (5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171593820) is (5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for (5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for (5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is CNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(Cc1ccn[nH]1)C2)[C@@H](C)OCC12CCC(CC1)OC2.

What is the InChIKey of (5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is DJAJFOIOJMBFKG-AHKMYVJGSA-N. The full InChI is InChI=1S/C28H39N7O5S/c1-18(39-15-27-6-3-20(4-7-27)40-16-27)23(25(37)29-2)32-24(36)21-11-35(26(38)22-9-30-17-41-22)14-28(21)12-34(13-28)10-19-5-8-31-33-19/h5,8-9,17-18,20-21,23H,3-4,6-7,10-16H2,1-2H3,(H,29,37)(H,31,33)(H,32,36)/t18-,20?,21+,23+,27?/m1/s1.

What are the key properties of (5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

(5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 585.73 g/mol, XLogP of 1.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[(2S,3R)-1-(methylamino)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-(1H-pyrazol-5-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171593820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).