(6R,9R,12S,16E)-6-benzyl-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

C30H40N4O4 — CID 11203197

IUPAC(6R,9R,12S,16E)-6-benzyl-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
SMILESCCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NCCOc2ccccc2/C=C/CNC1=O
InChIInChI=1S/C30H40N4O4/c1-4-11-24-28(35)32-17-10-15-23-14-8-9-16-26(23)38-19-18-31-25(20-22-12-6-5-7-13-22)29(36)34-27(21(2)3)30(37)33-24/h5-10,12-16,21,24-25,27,31H,4,11,17-20H2,1-3H3,(H,32,35)(H,33,37)(H,34,36)/b15-10+/t24-,25+,27+/m0/s1
InChIKeyIUBNTNHADZNMIG-NQFIXEGCSA-N
MW520.67 g/mol
LogP2.84
Rot. Bonds5

About (6R,9R,12S,16E)-6-benzyl-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

(6R,9R,12S,16E)-6-benzyl-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 (PubChem CID 11203197) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is (6R,9R,12S,16E)-6-benzyl-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.

Molecular Properties

Compound Name(6R,9R,12S,16E)-6-benzyl-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
PubChem CID11203197
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name(6R,9R,12S,16E)-6-benzyl-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
SMILESCCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NCCOc2ccccc2/C=C/CNC1=O
InChIInChI=1S/C30H40N4O4/c1-4-11-24-28(35)32-17-10-15-23-14-8-9-16-26(23)38-19-18-31-25(20-22-12-6-5-7-13-22)29(36)34-27(21(2)3)30(37)33-24/h5-10,12-16,21,24-25,27,31H,4,11,17-20H2,1-3H3,(H,32,35)(H,33,37)(H,34,36)/b15-10+/t24-,25+,27+/m0/s1
InChIKeyIUBNTNHADZNMIG-NQFIXEGCSA-N
XLogP2.84
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (6R,9R,12S,16E)-6-benzyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S,16E)-6-benzyl-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?
The IUPAC name of (6R,9R,12S,16E)-6-benzyl-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 11203197) is (6R,9R,12S,16E)-6-benzyl-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.
What is the SMILES notation for (6R,9R,12S,16E)-6-benzyl-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?
The canonical SMILES for (6R,9R,12S,16E)-6-benzyl-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 is CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NCCOc2ccccc2/C=C/CNC1=O.
What is the InChIKey of (6R,9R,12S,16E)-6-benzyl-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?
The InChIKey is IUBNTNHADZNMIG-NQFIXEGCSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-4-11-24-28(35)32-17-10-15-23-14-8-9-16-26(23)38-19-18-31-25(20-22-12-6-5-7-13-22)29(36)34-27(21(2)3)30(37)33-24/h5-10,12-16,21,24-25,27,31H,4,11,17-20H2,1-3H3,(H,32,35)(H,33,37)(H,34,36)/b15-10+/t24-,25+,27+/m0/s1.
What are the key properties of (6R,9R,12S,16E)-6-benzyl-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?
(6R,9R,12S,16E)-6-benzyl-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 has a molecular weight of 520.67 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S,16E)-6-benzyl-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 is sourced from PubChem (CID 11203197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).