3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid

C30H40N4O6 — CID 134154632

About 3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid

3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid (PubChem CID 134154632) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is 3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid
• PubChem CID: 134154632
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: 3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid
• SMILES: CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C30H40N4O6/c1-2-9-23-29(38)33-24(15-16-27(35)36)30(39)34-25(20-21-10-4-3-5-11-21)28(37)32-17-8-13-22-12-6-7-14-26(22)40-19-18-31-23/h3-7,10-12,14,23-25,31H,2,8-9,13,15-20H2,1H3,(H,32,37)(H,33,38)(H,34,39)(H,35,36)/t23-,24+,25+/m0/s1
• InChIKey: RQHAZYGRGQPNHH-ISJGIBHGSA-N
• XLogP: 1.96
• TPSA: 145.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid (CID 134154632) is 3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid.

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

The canonical SMILES for 3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid is CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC1=O.

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

The InChIKey is RQHAZYGRGQPNHH-ISJGIBHGSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-2-9-23-29(38)33-24(15-16-27(35)36)30(39)34-25(20-21-10-4-3-5-11-21)28(37)32-17-8-13-22-12-6-7-14-26(22)40-19-18-31-23/h3-7,10-12,14,23-25,31H,2,8-9,13,15-20H2,1H3,(H,32,37)(H,33,38)(H,34,39)(H,35,36)/t23-,24+,25+/m0/s1.

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

3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid has a molecular weight of 552.67 g/mol, XLogP of 1.96, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid is sourced from PubChem (CID 134154632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).