(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

C30H40N4O4S — CID 134132519

IUPAC(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
SMILESCC[C@H](C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccsc2)NC(=O)C2(CCCC2)NC1=O
InChIInChI=1S/C30H40N4O4S/c1-3-21(2)26-28(36)34-30(13-6-7-14-30)29(37)33-24(19-22-12-18-39-20-22)27(35)32-15-8-10-23-9-4-5-11-25(23)38-17-16-31-26/h4-5,8-12,18,20-21,24,26,31H,3,6-7,13-17,19H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/b10-8-/t21-,24-,26-/m0/s1
InChIKeyAAOVZOGFZYRKIP-MVFPVBCMSA-N
MW552.74 g/mol
LogP3.43
Rot. Bonds4

About (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

(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 (PubChem CID 134132519) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134132519
Molecular FormulaC30H40N4O4S
Molecular Weight552.74 g/mol
Exact Mass552.28
IUPAC Name(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
SMILESCC[C@H](C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccsc2)NC(=O)C2(CCCC2)NC1=O
InChIInChI=1S/C30H40N4O4S/c1-3-21(2)26-28(36)34-30(13-6-7-14-30)29(37)33-24(19-22-12-18-39-20-22)27(35)32-15-8-10-23-9-4-5-11-25(23)38-17-16-31-26/h4-5,8-12,18,20-21,24,26,31H,3,6-7,13-17,19H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/b10-8-/t21-,24-,26-/m0/s1
InChIKeyAAOVZOGFZYRKIP-MVFPVBCMSA-N
XLogP3.43
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.74
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
(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
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
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
(8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione
CID 134143693
(3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione
CID 134132670
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccsc2)NC(=O)C2(CCCC2)NC1=O.
What is the InChIKey of (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?
The InChIKey is AAOVZOGFZYRKIP-MVFPVBCMSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-3-21(2)26-28(36)34-30(13-6-7-14-30)29(37)33-24(19-22-12-18-39-20-22)27(35)32-15-8-10-23-9-4-5-11-25(23)38-17-16-31-26/h4-5,8-12,18,20-21,24,26,31H,3,6-7,13-17,19H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/b10-8-/t21-,24-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 552.74 g/mol, XLogP of 3.43, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134132519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).