2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid

C28H41N3O7 — CID 67183214

About 2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid

2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid (PubChem CID 67183214) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: 2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid
• PubChem CID: 67183214
• Molecular Formula: C28H41N3O7
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.29
• IUPAC Name: 2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid
• SMILES: O=C(NC(O)C(=O)O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1
• InChI: InChI=1S/C28H41N3O7/c32-17-24(33)27(36)30(16-18-5-2-1-3-6-18)11-12-31-22-9-10-23(31)15-21(14-22)19-7-4-8-20(13-19)25(34)29-26(35)28(37)38/h4,7-8,13,18,21-24,26,32-33,35H,1-3,5-6,9-12,14-17H2,(H,29,34)(H,37,38)/t21?,22?,23?,24-,26?/m0/s1
• InChIKey: MLRQRCQXDFIAGX-IIZYZSMLSA-N
• XLogP: 1.29
• TPSA: 150.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid?

The IUPAC name of 2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid (CID 67183214) is 2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid.

What is the SMILES notation for 2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid?

The canonical SMILES for 2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid is O=C(NC(O)C(=O)O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1.

What is the InChIKey of 2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid?

The InChIKey is MLRQRCQXDFIAGX-IIZYZSMLSA-N. The full InChI is InChI=1S/C28H41N3O7/c32-17-24(33)27(36)30(16-18-5-2-1-3-6-18)11-12-31-22-9-10-23(31)15-21(14-22)19-7-4-8-20(13-19)25(34)29-26(35)28(37)38/h4,7-8,13,18,21-24,26,32-33,35H,1-3,5-6,9-12,14-17H2,(H,29,34)(H,37,38)/t21?,22?,23?,24-,26?/m0/s1.

What are the key properties of 2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid?

2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid has a molecular weight of 531.65 g/mol, XLogP of 1.29, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoyl]amino]-2-hydroxyacetic acid is sourced from PubChem (CID 67183214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).