(3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C31H44N4O4 — CID 70671100

About (3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 70671100) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is (3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 70671100
• Molecular Formula: C31H44N4O4
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.34
• IUPAC Name: (3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CCC[C@H]1C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2O[C@H](C)CN1C
• InChI: InChI=1S/C31H44N4O4/c1-6-13-27-31(38)35(5)23(3)29(36)33-26(20-24-14-8-7-9-15-24)30(37)32-19-12-17-25-16-10-11-18-28(25)39-22(2)21-34(27)4/h7-11,14-16,18,22-23,26-27H,6,12-13,17,19-21H2,1-5H3,(H,32,37)(H,33,36)/t22-,23-,26-,27+/m1/s1
• InChIKey: MWESVVPJUNLDMZ-CIMSBJEKSA-N
• XLogP: 3.19
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The IUPAC name of (3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 70671100) is (3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

What is the SMILES notation for (3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CCC[C@H]1C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2O[C@H](C)CN1C.

What is the InChIKey of (3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is MWESVVPJUNLDMZ-CIMSBJEKSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-6-13-27-31(38)35(5)23(3)29(36)33-26(20-24-14-8-7-9-15-24)30(37)32-19-12-17-25-16-10-11-18-28(25)39-22(2)21-34(27)4/h7-11,14-16,18,22-23,26-27H,6,12-13,17,19-21H2,1-5H3,(H,32,37)(H,33,36)/t22-,23-,26-,27+/m1/s1.

What are the key properties of (3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 536.72 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 70671100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).