(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

C30H38N4O5 — CID 134142433

About (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

(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 (PubChem CID 134142433) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 134142433
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: (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
• SMILES: CC(C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCOC2)NC1=O
• InChI: InChI=1S/C30H38N4O5/c1-21(2)26-28(36)34-30(14-17-38-20-30)29(37)33-24(19-22-9-4-3-5-10-22)27(35)32-15-8-12-23-11-6-7-13-25(23)39-18-16-31-26/h3-13,21,24,26,31H,14-20H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/b12-8-/t24-,26-,30?/m0/s1
• InChIKey: XNOBPNLDUUBNSH-PNNGJHNLSA-N
• XLogP: 1.83
• TPSA: 117.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCOC2)NC1=O.

What is the InChIKey of (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?

The InChIKey is XNOBPNLDUUBNSH-PNNGJHNLSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-21(2)26-28(36)34-30(14-17-38-20-30)29(37)33-24(19-22-9-4-3-5-10-22)27(35)32-15-8-12-23-11-6-7-13-25(23)39-18-16-31-26/h3-13,21,24,26,31H,14-20H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/b12-8-/t24-,26-,30?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 534.66 g/mol, XLogP of 1.83, 3 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-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 is sourced from PubChem (CID 134142433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).