(2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid

C25H37N3O5 — CID 110071193

About (2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 110071193) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 110071193
• Molecular Formula: C25H37N3O5
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.27
• IUPAC Name: (2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCC[C@H]3C(=O)O)cc2C1
• InChI: InChI=1S/C25H37N3O5/c1-18(2)27-16-20-15-19(9-11-24(30)28-13-6-7-21(28)25(31)32)8-10-22(20)33-14-5-3-4-12-26-23(29)17-27/h8,10,15,18,21H,3-7,9,11-14,16-17H2,1-2H3,(H,26,29)(H,31,32)/t21-/m0/s1
• InChIKey: UAKVGLVRSLWUGH-NRFANRHFSA-N
• XLogP: 2.58
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 110071193) is (2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid is CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCC[C@H]3C(=O)O)cc2C1.

What is the InChIKey of (2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UAKVGLVRSLWUGH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-18(2)27-16-20-15-19(9-11-24(30)28-13-6-7-21(28)25(31)32)8-10-22(20)33-14-5-3-4-12-26-23(29)17-27/h8,10,15,18,21H,3-7,9,11-14,16-17H2,1-2H3,(H,26,29)(H,31,32)/t21-/m0/s1.

What are the key properties of (2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 459.59 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 110071193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).