[(2R,3S,4R,5S)-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[5-[N'-methanimidoyl-N-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2R)-2-amino-3-methylbutanoate

About [(2R,3S,4R,5S)-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[5-[N'-methanimidoyl-N-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2R)-2-amino-3-methylbutanoate

[(2R,3S,4R,5S)-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[5-[N'-methanimidoyl-N-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2R)-2-amino-3-methylbutanoate (PubChem CID 174343649) has the molecular formula C28H43N5O8 and a molecular weight of 577.68 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[5-[N'-methanimidoyl-N-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name	[(2R,3S,4R,5S)-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[5-[N'-methanimidoyl-N-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2R)-2-amino-3-methylbutanoate
PubChem CID	174343649
Molecular Formula	C28H43N5O8
Molecular Weight	577.68 g/mol
Exact Mass	577.31
IUPAC Name	[(2R,3S,4R,5S)-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[5-[N'-methanimidoyl-N-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2R)-2-amino-3-methylbutanoate
SMILES	[H]/N=C/N=C(\NC(=O)C(C)(C)OC)c1ccc([C@]2(C)O[C@H](COC(=O)CC3CCC3)[C@@H](OC(=O)[C@H](N)C(C)C)[C@H]2O)[nH]1
InChI	InChI=1S/C28H43N5O8/c1-15(2)21(30)25(36)40-22-18(13-39-20(34)12-16-8-7-9-16)41-28(5,23(22)35)19-11-10-17(32-19)24(31-14-29)33-26(37)27(3,4)38-6/h10-11,14-16,18,21-23,32,35H,7-9,12-13,30H2,1-6H3,(H2,29,31,33,37)/t18-,21-,22-,23-,28+/m1/s1
InChIKey	LPQKAOREUQOVHE-XCVPMAKRSA-N
XLogP	1.51
TPSA	198.41 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5S)-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[5-[N'-methanimidoyl-N-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2R)-2-amino-3-methylbutanoate (CID 174343649) is [(2R,3S,4R,5S)-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[5-[N'-methanimidoyl-N-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2R)-2-amino-3-methylbutanoate.

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

The canonical SMILES for [(2R,3S,4R,5S)-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[5-[N'-methanimidoyl-N-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2R)-2-amino-3-methylbutanoate is [H]/N=C/N=C(\NC(=O)C(C)(C)OC)c1ccc([C@]2(C)O[C@H](COC(=O)CC3CCC3)[C@@H](OC(=O)[C@H](N)C(C)C)[C@H]2O)[nH]1.

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

The InChIKey is LPQKAOREUQOVHE-XCVPMAKRSA-N. The full InChI is InChI=1S/C28H43N5O8/c1-15(2)21(30)25(36)40-22-18(13-39-20(34)12-16-8-7-9-16)41-28(5,23(22)35)19-11-10-17(32-19)24(31-14-29)33-26(37)27(3,4)38-6/h10-11,14-16,18,21-23,32,35H,7-9,12-13,30H2,1-6H3,(H2,29,31,33,37)/t18-,21-,22-,23-,28+/m1/s1.

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

[(2R,3S,4R,5S)-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[5-[N'-methanimidoyl-N-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 577.68 g/mol, XLogP of 1.51, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[5-[N'-methanimidoyl-N-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 174343649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).