[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C30H44N6O8 — CID 171807931

IUPAC[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCCOC(C)(C)C(=O)/N=C(/N=C/N)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCCC3)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)[nH]1
InChIInChI=1S/C30H44N6O8/c1-6-42-29(4,5)28(40)36-26(34-16-32)19-11-12-21(35-19)30(15-31)25(38)24(43-27(39)23(33)17(2)3)20(44-30)14-41-22(37)13-18-9-7-8-10-18/h11-12,16-18,20,23-25,35,38H,6-10,13-14,33H2,1-5H3,(H2,32,34,36,40)/t20-,23+,24-,25-,30+/m1/s1
InChIKeySVFJSJHIHHVIIP-QXTNSFARSA-N
MW616.72 g/mol
LogP1.59
Rot. Bonds12

About [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 171807931) has the molecular formula C30H44N6O8 and a molecular weight of 616.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID171807931
Molecular FormulaC30H44N6O8
Molecular Weight616.72 g/mol
Exact Mass616.32
IUPAC Name[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCCOC(C)(C)C(=O)/N=C(/N=C/N)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCCC3)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)[nH]1
InChIInChI=1S/C30H44N6O8/c1-6-42-29(4,5)28(40)36-26(34-16-32)19-11-12-21(35-19)30(15-31)25(38)24(43-27(39)23(33)17(2)3)20(44-30)14-41-22(37)13-18-9-7-8-10-18/h11-12,16-18,20,23-25,35,38H,6-10,13-14,33H2,1-5H3,(H2,32,34,36,40)/t20-,23+,24-,25-,30+/m1/s1
InChIKeySVFJSJHIHHVIIP-QXTNSFARSA-N
XLogP1.59
TPSA224.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 171807931) is [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate is CCOC(C)(C)C(=O)/N=C(/N=C/N)c1ccc([C@]2(C#N)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,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is SVFJSJHIHHVIIP-QXTNSFARSA-N. The full InChI is InChI=1S/C30H44N6O8/c1-6-42-29(4,5)28(40)36-26(34-16-32)19-11-12-21(35-19)30(15-31)25(38)24(43-27(39)23(33)17(2)3)20(44-30)14-41-22(37)13-18-9-7-8-10-18/h11-12,16-18,20,23-25,35,38H,6-10,13-14,33H2,1-5H3,(H2,32,34,36,40)/t20-,23+,24-,25-,30+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 616.72 g/mol, XLogP of 1.59, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 171807931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).