[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium

C29H43N6O7+ — CID 169234454

IUPAC[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium
SMILESCCCCC(=O)/N=C(\[NH+]=C\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCC3)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]2O)[nH]1
InChIInChI=1S/C29H42N6O7/c1-5-6-10-21(36)35-26(33-16-31)18-11-12-20(34-18)29(15-30)25(38)23(41-27(39)24(32)28(2,3)4)19(42-29)14-40-22(37)13-17-8-7-9-17/h11-12,16-17,19,23-25,34,38H,5-10,13-14,32H2,1-4H3,(H2,31,33,35,36)/p+1/t19-,23-,24-,25-,29+/m1/s1
InChIKeyISKJRGSPQGKVBD-OMLJYGRISA-O
MW587.70 g/mol
LogP0.04
Rot. Bonds11

About [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium

[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium (PubChem CID 169234454) has the molecular formula C29H43N6O7+ and a molecular weight of 587.70 g/mol. Its IUPAC name is [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium.

Molecular Properties

Compound Name[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium
PubChem CID169234454
Molecular FormulaC29H43N6O7+
Molecular Weight587.70 g/mol
Exact Mass587.32
IUPAC Name[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium
SMILESCCCCC(=O)/N=C(\[NH+]=C\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCC3)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]2O)[nH]1
InChIInChI=1S/C29H42N6O7/c1-5-6-10-21(36)35-26(33-16-31)18-11-12-20(34-18)29(15-30)25(38)23(41-27(39)24(32)28(2,3)4)19(42-29)14-40-22(37)13-17-8-7-9-17/h11-12,16-17,19,23-25,34,38H,5-10,13-14,32H2,1-4H3,(H2,31,33,35,36)/p+1/t19-,23-,24-,25-,29+/m1/s1
InChIKeyISKJRGSPQGKVBD-OMLJYGRISA-O
XLogP0.04
TPSA217.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium?
The IUPAC name of [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium (CID 169234454) is [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium.
What is the SMILES notation for [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium?
The canonical SMILES for [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium is CCCCC(=O)/N=C(\[NH+]=C\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCC3)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]2O)[nH]1.
What is the InChIKey of [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium?
The InChIKey is ISKJRGSPQGKVBD-OMLJYGRISA-O. The full InChI is InChI=1S/C29H42N6O7/c1-5-6-10-21(36)35-26(33-16-31)18-11-12-20(34-18)29(15-30)25(38)23(41-27(39)24(32)28(2,3)4)19(42-29)14-40-22(37)13-17-8-7-9-17/h11-12,16-17,19,23-25,34,38H,5-10,13-14,32H2,1-4H3,(H2,31,33,35,36)/p+1/t19-,23-,24-,25-,29+/m1/s1.
What are the key properties of [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium?
[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium has a molecular weight of 587.70 g/mol, XLogP of 0.04, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium is sourced from PubChem (CID 169234454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).