(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

C32H49N5O4 — CID 154813804

IUPAC(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
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)CC(=O)NCCC[C@H](NC1CCCC1)C(=O)NCc1ccccc1CC(=O)N2
InChIInChI=1S/C32H49N5O4/c1-31(2,3)21-29(40)37-17-14-32(15-18-37)20-28(39)33-16-8-13-26(35-25-11-6-7-12-25)30(41)34-22-24-10-5-4-9-23(24)19-27(38)36-32/h4-5,9-10,25-26,35H,6-8,11-22H2,1-3H3,(H,33,39)(H,34,41)(H,36,38)/t26-/m0/s1
InChIKeySFMQPZYICUNVFQ-SANMLTNESA-N
MW567.78 g/mol
LogP2.96
Rot. Bonds3

About (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

(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 (PubChem CID 154813804) has the molecular formula C32H49N5O4 and a molecular weight of 567.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154813804
Molecular FormulaC32H49N5O4
Molecular Weight567.78 g/mol
Exact Mass567.38
IUPAC Name(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
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)CC(=O)NCCC[C@H](NC1CCCC1)C(=O)NCc1ccccc1CC(=O)N2
InChIInChI=1S/C32H49N5O4/c1-31(2,3)21-29(40)37-17-14-32(15-18-37)20-28(39)33-16-8-13-26(35-25-11-6-7-12-25)30(41)34-22-24-10-5-4-9-23(24)19-27(38)36-32/h4-5,9-10,25-26,35H,6-8,11-22H2,1-3H3,(H,33,39)(H,34,41)(H,36,38)/t26-/m0/s1
InChIKeySFMQPZYICUNVFQ-SANMLTNESA-N
XLogP2.96
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.78
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one
CID 167745307
6-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4,7,11-trioxo-N-phenylspiro[3,6,10-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-carboxamide
CID 154813957
(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
(12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione
CID 154813824
3-(2,3-dihydro-1H-inden-2-ylamino)azepan-2-one
CID 3844156
(6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116842
1-[9-(2,3-dihydro-1H-inden-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3-dimethylbutan-1-one
CID 56918399
(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-[(4-tert-butylcyclohexyl)amino]piperidin-2-one
CID 62092650
(1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813566

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)CC(=O)N1CCC2(CC1)CC(=O)NCCC[C@H](NC1CCCC1)C(=O)NCc1ccccc1CC(=O)N2.
What is the InChIKey of (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?
The InChIKey is SFMQPZYICUNVFQ-SANMLTNESA-N. The full InChI is InChI=1S/C32H49N5O4/c1-31(2,3)21-29(40)37-17-14-32(15-18-37)20-28(39)33-16-8-13-26(35-25-11-6-7-12-25)30(41)34-22-24-10-5-4-9-23(24)19-27(38)36-32/h4-5,9-10,25-26,35H,6-8,11-22H2,1-3H3,(H,33,39)(H,34,41)(H,36,38)/t26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 567.78 g/mol, XLogP of 2.96, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154813804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).