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

C36H60N6O6 — CID 59551520

About (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551520) has the molecular formula C36H60N6O6 and a molecular weight of 672.91 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59551520
• Molecular Formula: C36H60N6O6
• Molecular Weight: 672.91 g/mol
• Exact Mass: 672.46
• IUPAC Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](CNC1COC1)C(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1
• InChI: InChI=1S/C36H60N6O6/c1-32(2,3)25(17-38-22-18-48-19-22)40-31(47)41-27(33(4,5)6)30(46)42-20-36(34(7,8)35(36)13-10-14-35)16-24(42)29(45)39-23(26(43)28(37)44)15-21-11-9-12-21/h21-25,27,38H,9-20H2,1-8H3,(H2,37,44)(H,39,45)(H2,40,41,47)/t23?,24-,25+,27+,36+/m0/s1
• InChIKey: HXRLGNHAEFCRTK-RPHVZHDFSA-N
• XLogP: 2.63
• TPSA: 171.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.91
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551520) is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC(C)(C)[C@H](NC(=O)N[C@H](CNC1COC1)C(C)(C)C)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)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is HXRLGNHAEFCRTK-RPHVZHDFSA-N. The full InChI is InChI=1S/C36H60N6O6/c1-32(2,3)25(17-38-22-18-48-19-22)40-31(47)41-27(33(4,5)6)30(46)42-20-36(34(7,8)35(36)13-10-14-35)16-24(42)29(45)39-23(26(43)28(37)44)15-21-11-9-12-21/h21-25,27,38H,9-20H2,1-8H3,(H2,37,44)(H,39,45)(H2,40,41,47)/t23?,24-,25+,27+,36+/m0/s1.

What are the key properties of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 672.91 g/mol, XLogP of 2.63, 12 rotatable bonds, 5 hydrogen bond donors, and 7 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)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59551520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).