(1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione

C35H55N5O7 — CID 146116601

About (1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione

(1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione (PubChem CID 146116601) has the molecular formula C35H55N5O7 and a molecular weight of 657.85 g/mol. Its IUPAC name is (1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione.

Molecular Properties

• Compound Name: (1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione
• PubChem CID: 146116601
• Molecular Formula: C35H55N5O7
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.41
• IUPAC Name: (1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione
• SMILES: CC(C)(C)CC(=O)N1CCC2(CC1)CC(=O)NCC[C@H]1CN(Cc3ccccc3O)CC[C@H]1CC(=O)NCCOCCOCC(=O)N2
• InChI: InChI=1S/C35H55N5O7/c1-34(2,3)22-33(45)40-15-10-35(11-16-40)21-31(43)36-12-8-27-23-39(24-28-6-4-5-7-29(28)41)14-9-26(27)20-30(42)37-13-17-46-18-19-47-25-32(44)38-35/h4-7,26-27,41H,8-25H2,1-3H3,(H,36,43)(H,37,42)(H,38,44)/t26-,27-/m0/s1
• InChIKey: VHTJXWSOSMQYHE-SVBPBHIXSA-N
• XLogP: 2.19
• TPSA: 149.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione?

The IUPAC name of (1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione (CID 146116601) is (1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione.

What is the SMILES notation for (1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione?

The canonical SMILES for (1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione is CC(C)(C)CC(=O)N1CCC2(CC1)CC(=O)NCC[C@H]1CN(Cc3ccccc3O)CC[C@H]1CC(=O)NCCOCCOCC(=O)N2.

What is the InChIKey of (1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione?

The InChIKey is VHTJXWSOSMQYHE-SVBPBHIXSA-N. The full InChI is InChI=1S/C35H55N5O7/c1-34(2,3)22-33(45)40-15-10-35(11-16-40)21-31(43)36-12-8-27-23-39(24-28-6-4-5-7-29(28)41)14-9-26(27)20-30(42)37-13-17-46-18-19-47-25-32(44)38-35/h4-7,26-27,41H,8-25H2,1-3H3,(H,36,43)(H,37,42)(H,38,44)/t26-,27-/m0/s1.

What are the key properties of (1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione?

(1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione has a molecular weight of 657.85 g/mol, XLogP of 2.19, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione is sourced from PubChem (CID 146116601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).