(6S,12S,16Z)-12-benzyl-6-(thiophen-2-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

C33H38N4O4S — CID 134149058

IUPAC(6S,12S,16Z)-12-benzyl-6-(thiophen-2-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
SMILESO=C1NC2(CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC/C=C\c2ccccc2OCCN[C@H]1Cc1cccs1
InChIInChI=1S/C33H38N4O4S/c38-30-28(22-24-10-2-1-3-11-24)36-32(40)33(16-6-7-17-33)37-31(39)27(23-26-14-9-21-42-26)34-19-20-41-29-15-5-4-12-25(29)13-8-18-35-30/h1-5,8-15,21,27-28,34H,6-7,16-20,22-23H2,(H,35,38)(H,36,40)(H,37,39)/b13-8-/t27-,28-/m0/s1
InChIKeyQWXCEHMYOPLRBB-AQVRRDMNSA-N
MW586.76 g/mol
LogP3.63
Rot. Bonds4

About (6S,12S,16Z)-12-benzyl-6-(thiophen-2-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)-12-benzyl-6-(thiophen-2-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 134149058) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is (6S,12S,16Z)-12-benzyl-6-(thiophen-2-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)-12-benzyl-6-(thiophen-2-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 CID134149058
Molecular FormulaC33H38N4O4S
Molecular Weight586.76 g/mol
Exact Mass586.26
IUPAC Name(6S,12S,16Z)-12-benzyl-6-(thiophen-2-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
SMILESO=C1NC2(CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC/C=C\c2ccccc2OCCN[C@H]1Cc1cccs1
InChIInChI=1S/C33H38N4O4S/c38-30-28(22-24-10-2-1-3-11-24)36-32(40)33(16-6-7-17-33)37-31(39)27(23-26-14-9-21-42-26)34-19-20-41-29-15-5-4-12-25(29)13-8-18-35-30/h1-5,8-15,21,27-28,34H,6-7,16-20,22-23H2,(H,35,38)(H,36,40)(H,37,39)/b13-8-/t27-,28-/m0/s1
InChIKeyQWXCEHMYOPLRBB-AQVRRDMNSA-N
XLogP3.63
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.76
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6S,12S,16Z)-12-benzyl-6-(thiophen-2-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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Frequently Asked Questions

What is the IUPAC name of (6S,12S,16Z)-12-benzyl-6-(thiophen-2-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)-12-benzyl-6-(thiophen-2-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 134149058) is (6S,12S,16Z)-12-benzyl-6-(thiophen-2-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)-12-benzyl-6-(thiophen-2-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)-12-benzyl-6-(thiophen-2-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 O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC/C=C\c2ccccc2OCCN[C@H]1Cc1cccs1.
What is the InChIKey of (6S,12S,16Z)-12-benzyl-6-(thiophen-2-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 QWXCEHMYOPLRBB-AQVRRDMNSA-N. The full InChI is InChI=1S/C33H38N4O4S/c38-30-28(22-24-10-2-1-3-11-24)36-32(40)33(16-6-7-17-33)37-31(39)27(23-26-14-9-21-42-26)34-19-20-41-29-15-5-4-12-25(29)13-8-18-35-30/h1-5,8-15,21,27-28,34H,6-7,16-20,22-23H2,(H,35,38)(H,36,40)(H,37,39)/b13-8-/t27-,28-/m0/s1.
What are the key properties of (6S,12S,16Z)-12-benzyl-6-(thiophen-2-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)-12-benzyl-6-(thiophen-2-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 586.76 g/mol, XLogP of 3.63, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12S,16Z)-12-benzyl-6-(thiophen-2-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 134149058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).