2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C39H54N6O6S — CID 174252176

About 2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 174252176) has the molecular formula C39H54N6O6S and a molecular weight of 734.96 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 174252176
• Molecular Formula: C39H54N6O6S
• Molecular Weight: 734.96 g/mol
• Exact Mass: 734.38
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: CCC(CC)CC(C)C1=CCC(CO)(CO[C@H](C)C(NC(=O)C2CN(C(=O)c3cncs3)CC23CN(c2nc4ccccc4o2)C3)C(=O)NC)CC1
• InChI: InChI=1S/C39H54N6O6S/c1-6-27(7-2)16-25(3)28-12-14-38(22-46,15-13-28)23-50-26(4)33(35(48)40-5)43-34(47)29-18-44(36(49)32-17-41-24-52-32)19-39(29)20-45(21-39)37-42-30-10-8-9-11-31(30)51-37/h8-12,17,24-27,29,33,46H,6-7,13-16,18-23H2,1-5H3,(H,40,48)(H,43,47)/t25?,26-,29?,33?,38?/m1/s1
• InChIKey: WBQIVMNBQPETEN-WPNHDHJWSA-N
• XLogP: 5.05
• TPSA: 150.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.96
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 174252176) is 2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is CCC(CC)CC(C)C1=CCC(CO)(CO[C@H](C)C(NC(=O)C2CN(C(=O)c3cncs3)CC23CN(c2nc4ccccc4o2)C3)C(=O)NC)CC1.

What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is WBQIVMNBQPETEN-WPNHDHJWSA-N. The full InChI is InChI=1S/C39H54N6O6S/c1-6-27(7-2)16-25(3)28-12-14-38(22-46,15-13-28)23-50-26(4)33(35(48)40-5)43-34(47)29-18-44(36(49)32-17-41-24-52-32)19-39(29)20-45(21-39)37-42-30-10-8-9-11-31(30)51-37/h8-12,17,24-27,29,33,46H,6-7,13-16,18-23H2,1-5H3,(H,40,48)(H,43,47)/t25?,26-,29?,33?,38?/m1/s1.

What are the key properties of 2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 734.96 g/mol, XLogP of 5.05, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-yl)-N-[(3R)-3-[[4-(4-ethylhexan-2-yl)-1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 174252176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).