(16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione

C25H43N5O6 — CID 154813317

IUPAC(16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione
SMILESCN1CCN2C(=O)CC3(CCN(C(=O)CC(C)(C)C)CC3)NC(=O)COCCOCCNC(=O)[C@@H]2C1
InChIInChI=1S/C25H43N5O6/c1-24(2,3)15-21(32)29-8-5-25(6-9-29)16-22(33)30-11-10-28(4)17-19(30)23(34)26-7-12-35-13-14-36-18-20(31)27-25/h19H,5-18H2,1-4H3,(H,26,34)(H,27,31)/t19-/m0/s1
InChIKeyOQNVLKQXSXRFIT-IBGZPJMESA-N
MW509.65 g/mol
LogP-0.40
Rot. Bonds1

About (16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione

(16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione (PubChem CID 154813317) has the molecular formula C25H43N5O6 and a molecular weight of 509.65 g/mol. Its IUPAC name is (16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione.

Molecular Properties

Compound Name(16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione
PubChem CID154813317
Molecular FormulaC25H43N5O6
Molecular Weight509.65 g/mol
Exact Mass509.32
IUPAC Name(16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione
SMILESCN1CCN2C(=O)CC3(CCN(C(=O)CC(C)(C)C)CC3)NC(=O)COCCOCCNC(=O)[C@@H]2C1
InChIInChI=1S/C25H43N5O6/c1-24(2,3)15-21(32)29-8-5-25(6-9-29)16-22(33)30-11-10-28(4)17-19(30)23(34)26-7-12-35-13-14-36-18-20(31)27-25/h19H,5-18H2,1-4H3,(H,26,34)(H,27,31)/t19-/m0/s1
InChIKeyOQNVLKQXSXRFIT-IBGZPJMESA-N
XLogP-0.40
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione with MolForge

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Related Compounds

(16S,18R)-18-amino-1'-(4-fluorobenzoyl)spiro[8,11-dioxa-1,5,14-triazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione
CID 146116654
(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
(16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116393
(15S,16R)-16-(cyclopentylamino)-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione
CID 146116434
(5S)-5-(cyclopentylamino)-1'-(3,3-dimethylbutanoyl)spiro[3,9,13-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-12,4'-piperidine]-4,10,14-trione
CID 154813804
13,16-dimethyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,18-dione
CID 10992026
1-[3-(3,3-dimethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-dimethylbutan-1-one
CID 166255184
(6S,16S)-16-[(4,4-difluorocyclohexyl)amino]-1'-(3,3-dimethylbutanoyl)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116847
3,3-dimethyl-N-[2-[(15S,17R)-2,5,14-trioxo-17-[(2-phenoxyacetyl)amino]-7,10-dioxa-1,4,13-triazabicyclo[13.4.0]nonadecan-4-yl]ethyl]butanamide
CID 154813278
3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide
CID 154884299
(16R)-1'-(3,3-dimethylbutanoyl)-15-[(2-hydroxyphenyl)methyl]spiro[2,8,12,15,18-pentazatetracyclo[16.2.2.112,16.02,6]tricosane-9,4'-piperidine]-7,11,17-trione
CID 146116795
3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide
CID 146116284

Frequently Asked Questions

What is the IUPAC name of (16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione?
The IUPAC name of (16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione (CID 154813317) is (16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione.
What is the SMILES notation for (16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione?
The canonical SMILES for (16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione is CN1CCN2C(=O)CC3(CCN(C(=O)CC(C)(C)C)CC3)NC(=O)COCCOCCNC(=O)[C@@H]2C1.
What is the InChIKey of (16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione?
The InChIKey is OQNVLKQXSXRFIT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H43N5O6/c1-24(2,3)15-21(32)29-8-5-25(6-9-29)16-22(33)30-11-10-28(4)17-19(30)23(34)26-7-12-35-13-14-36-18-20(31)27-25/h19H,5-18H2,1-4H3,(H,26,34)(H,27,31)/t19-/m0/s1.
What are the key properties of (16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione?
(16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione has a molecular weight of 509.65 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione is sourced from PubChem (CID 154813317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).