[(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C31H46N2O8 — CID 139562947

About [(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 139562947) has the molecular formula C31H46N2O8 and a molecular weight of 574.72 g/mol. Its IUPAC name is [(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 139562947
• Molecular Formula: C31H46N2O8
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.33
• IUPAC Name: [(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](CCC2CC3CCCC(C3)C2)OCC2CC2)c1OCOC(C)=O
• InChI: InChI=1S/C31H46N2O8/c1-19(33-30(35)28-29(40-18-39-21(3)34)27(37-4)12-13-32-28)31(36)41-20(2)26(38-17-22-8-9-22)11-10-25-15-23-6-5-7-24(14-23)16-25/h12-13,19-20,22-26H,5-11,14-18H2,1-4H3,(H,33,35)/t19-,20-,23?,24?,25?,26+/m0/s1
• InChIKey: BYUUFTCCDOJWCH-GWFMWXAVSA-N
• XLogP: 4.83
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 139562947) is [(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](CCC2CC3CCCC(C3)C2)OCC2CC2)c1OCOC(C)=O.

What is the InChIKey of [(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is BYUUFTCCDOJWCH-GWFMWXAVSA-N. The full InChI is InChI=1S/C31H46N2O8/c1-19(33-30(35)28-29(40-18-39-21(3)34)27(37-4)12-13-32-28)31(36)41-20(2)26(38-17-22-8-9-22)11-10-25-15-23-6-5-7-24(14-23)16-25/h12-13,19-20,22-26H,5-11,14-18H2,1-4H3,(H,33,35)/t19-,20-,23?,24?,25?,26+/m0/s1.

What are the key properties of [(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

[(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 574.72 g/mol, XLogP of 4.83, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 139562947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).