[(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C32H51N5O8 — CID 174343739

About [(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 174343739) has the molecular formula C32H51N5O8 and a molecular weight of 633.79 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 174343739
• Molecular Formula: C32H51N5O8
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.37
• IUPAC Name: [(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: [H]/N=C/N=C(\NC(=O)C(C)(C)OCCCC)c1ccc([C@]2(C)O[C@H](COC(=O)CC3CCCC3)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)[nH]1
• InChI: InChI=1S/C32H51N5O8/c1-7-8-15-43-31(4,5)30(41)37-28(35-18-33)21-13-14-23(36-21)32(6)27(39)26(44-29(40)25(34)19(2)3)22(45-32)17-42-24(38)16-20-11-9-10-12-20/h13-14,18-20,22,25-27,36,39H,7-12,15-17,34H2,1-6H3,(H2,33,35,37,41)/t22-,25+,26-,27-,32+/m1/s1
• InChIKey: KYHUMOXOXKGDBS-OVFLHTAFSA-N
• XLogP: 3.07
• TPSA: 198.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 174343739) is [(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate is [H]/N=C/N=C(\NC(=O)C(C)(C)OCCCC)c1ccc([C@]2(C)O[C@H](COC(=O)CC3CCCC3)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)[nH]1.

What is the InChIKey of [(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is KYHUMOXOXKGDBS-OVFLHTAFSA-N. The full InChI is InChI=1S/C32H51N5O8/c1-7-8-15-43-31(4,5)30(41)37-28(35-18-33)21-13-14-23(36-21)32(6)27(39)26(44-29(40)25(34)19(2)3)22(45-32)17-42-24(38)16-20-11-9-10-12-20/h13-14,18-20,22,25-27,36,39H,7-12,15-17,34H2,1-6H3,(H2,33,35,37,41)/t22-,25+,26-,27-,32+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

[(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 633.79 g/mol, XLogP of 3.07, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 174343739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).