(6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione

C33H44N4O4 — CID 134154955

IUPAC(6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
SMILESCC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](CCc2ccccc2)NC(=O)C2(CCCC2)NC1=O
InChIInChI=1S/C33H44N4O4/c1-24(2)23-28-31(39)37-33(18-8-9-19-33)32(40)36-27(17-16-25-11-4-3-5-12-25)30(38)35-20-10-14-26-13-6-7-15-29(26)41-22-21-34-28/h3-7,10-15,24,27-28,34H,8-9,16-23H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b14-10-/t27-,28-/m0/s1
InChIKeyHBEPWMZYPRWJKB-GGLUSAMXSA-N
MW560.74 g/mol
LogP3.76
Rot. Bonds5

About (6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione

(6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione (PubChem CID 134154955) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is (6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione.

Molecular Properties

Compound Name(6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
PubChem CID134154955
Molecular FormulaC33H44N4O4
Molecular Weight560.74 g/mol
Exact Mass560.34
IUPAC Name(6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
SMILESCC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](CCc2ccccc2)NC(=O)C2(CCCC2)NC1=O
InChIInChI=1S/C33H44N4O4/c1-24(2)23-28-31(39)37-33(18-8-9-19-33)32(40)36-27(17-16-25-11-4-3-5-12-25)30(38)35-20-10-14-26-13-6-7-15-29(26)41-22-21-34-28/h3-7,10-15,24,27-28,34H,8-9,16-23H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b14-10-/t27-,28-/m0/s1
InChIKeyHBEPWMZYPRWJKB-GGLUSAMXSA-N
XLogP3.76
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione
CID 143168453
1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
CID 143168483
(6S,12S,16Z)-6-[(2S)-butan-2-yl]-12-(thiophen-3-ylmethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
CID 134132519
(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
CID 134151524
(6S,12S,16Z)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,3'-oxolane]-7,10,13-trione
CID 134142433
2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile
CID 134134099
CID 25182055
CID 25182055
(6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione
CID 134134870
(6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 91522730
(6R,12R)-12-benzyl-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 90821673
(7S)-7-(2-methylpropyl)-5,8-diazaspiro[3.5]nonane-6,9-dione
CID 11820437
(9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione
CID 90964590

Frequently Asked Questions

What is the IUPAC name of (6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione?
The IUPAC name of (6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione (CID 134154955) is (6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione.
What is the SMILES notation for (6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione?
The canonical SMILES for (6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione is CC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](CCc2ccccc2)NC(=O)C2(CCCC2)NC1=O.
What is the InChIKey of (6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione?
The InChIKey is HBEPWMZYPRWJKB-GGLUSAMXSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-24(2)23-28-31(39)37-33(18-8-9-19-33)32(40)36-27(17-16-25-11-4-3-5-12-25)30(38)35-20-10-14-26-13-6-7-15-29(26)41-22-21-34-28/h3-7,10-15,24,27-28,34H,8-9,16-23H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b14-10-/t27-,28-/m0/s1.
What are the key properties of (6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione?
(6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione has a molecular weight of 560.74 g/mol, XLogP of 3.76, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione is sourced from PubChem (CID 134154955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).