(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C35H52N8O6 — CID 59551259

About (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551259) has the molecular formula C35H52N8O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59551259
• Molecular Formula: C35H52N8O6
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.40
• IUPAC Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(CNc2ncccn2)COC1)C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1
• InChI: InChI=1S/C35H52N8O6/c1-31(2,3)25(41-30(48)42-33(19-49-20-33)17-39-29-37-13-8-14-38-29)28(47)43-18-35(32(4,5)34(35)11-7-12-34)16-23(43)27(46)40-22(24(44)26(36)45)15-21-9-6-10-21/h8,13-14,21-23,25H,6-7,9-12,15-20H2,1-5H3,(H2,36,45)(H,40,46)(H,37,38,39)(H2,41,42,48)/t22?,23-,25+,35+/m0/s1
• InChIKey: YGTJDRIEEJXWJC-KQUNIWJZSA-N
• XLogP: 1.90
• TPSA: 197.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551259) is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(CNc2ncccn2)COC1)C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1.

What is the InChIKey of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is YGTJDRIEEJXWJC-KQUNIWJZSA-N. The full InChI is InChI=1S/C35H52N8O6/c1-31(2,3)25(41-30(48)42-33(19-49-20-33)17-39-29-37-13-8-14-38-29)28(47)43-18-35(32(4,5)34(35)11-7-12-34)16-23(43)27(46)40-22(24(44)26(36)45)15-21-9-6-10-21/h8,13-14,21-23,25H,6-7,9-12,15-20H2,1-5H3,(H2,36,45)(H,40,46)(H,37,38,39)(H2,41,42,48)/t22?,23-,25+,35+/m0/s1.

What are the key properties of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 680.85 g/mol, XLogP of 1.90, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[3-[(pyrimidin-2-ylamino)methyl]oxetan-3-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59551259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).