(6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione

C31H43N5O4 — CID 134133634

IUPAC(6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione
SMILESCC(C)C[C@@H]1NCCOc2cccnc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O
InChIInChI=1S/C31H43N5O4/c1-22(2)20-25-29(38)36-31(14-6-7-15-31)30(39)35-26(21-23-10-4-3-5-11-23)28(37)34-17-8-12-24-27(13-9-16-32-24)40-19-18-33-25/h3-5,9-11,13,16,22,25-26,33H,6-8,12,14-15,17-21H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/t25-,26-/m0/s1
InChIKeyHQMBCHXGTDJGNF-UIOOFZCWSA-N
MW549.72 g/mol
LogP2.68
Rot. Bonds4

About (6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione

(6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione (PubChem CID 134133634) has the molecular formula C31H43N5O4 and a molecular weight of 549.72 g/mol. Its IUPAC name is (6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione.

Molecular Properties

Compound Name(6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione
PubChem CID134133634
Molecular FormulaC31H43N5O4
Molecular Weight549.72 g/mol
Exact Mass549.33
IUPAC Name(6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione
SMILESCC(C)C[C@@H]1NCCOc2cccnc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O
InChIInChI=1S/C31H43N5O4/c1-22(2)20-25-29(38)36-31(14-6-7-15-31)30(39)35-26(21-23-10-4-3-5-11-23)28(37)34-17-8-12-24-27(13-9-16-32-24)40-19-18-33-25/h3-5,9-11,13,16,22,25-26,33H,6-8,12,14-15,17-21H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/t25-,26-/m0/s1
InChIKeyHQMBCHXGTDJGNF-UIOOFZCWSA-N
XLogP2.68
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione?
The IUPAC name of (6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione (CID 134133634) is (6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione.
What is the SMILES notation for (6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione?
The canonical SMILES for (6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione is CC(C)C[C@@H]1NCCOc2cccnc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O.
What is the InChIKey of (6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione?
The InChIKey is HQMBCHXGTDJGNF-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H43N5O4/c1-22(2)20-25-29(38)36-31(14-6-7-15-31)30(39)35-26(21-23-10-4-3-5-11-23)28(37)34-17-8-12-24-27(13-9-16-32-24)40-19-18-33-25/h3-5,9-11,13,16,22,25-26,33H,6-8,12,14-15,17-21H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/t25-,26-/m0/s1.
What are the key properties of (6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione?
(6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione has a molecular weight of 549.72 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12S)-12-benzyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione is sourced from PubChem (CID 134133634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).