[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium

C32H43N6O8+ — CID 169234364

IUPAC[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium
SMILESCCOC(C)(C)C(=O)/N=C(\[NH+]=C\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)Cc3ccccc3)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]2O)[nH]1
InChIInChI=1S/C32H42N6O8/c1-7-44-31(5,6)29(42)38-27(36-18-34)20-13-14-22(37-20)32(17-33)26(40)24(45-28(41)25(35)30(2,3)4)21(46-32)16-43-23(39)15-19-11-9-8-10-12-19/h8-14,18,21,24-26,37,40H,7,15-16,35H2,1-6H3,(H2,34,36,38,42)/p+1/t21-,24-,25-,26-,32+/m1/s1
InChIKeyMBGZQMNAEGRIOL-KXNVTSBESA-O
MW639.73 g/mol
LogP-0.28
Rot. Bonds11

About [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium

[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium (PubChem CID 169234364) has the molecular formula C32H43N6O8+ and a molecular weight of 639.73 g/mol. Its IUPAC name is [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium.

Molecular Properties

Compound Name[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium
PubChem CID169234364
Molecular FormulaC32H43N6O8+
Molecular Weight639.73 g/mol
Exact Mass639.31
IUPAC Name[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium
SMILESCCOC(C)(C)C(=O)/N=C(\[NH+]=C\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)Cc3ccccc3)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]2O)[nH]1
InChIInChI=1S/C32H42N6O8/c1-7-44-31(5,6)29(42)38-27(36-18-34)20-13-14-22(37-20)32(17-33)26(40)24(45-28(41)25(35)30(2,3)4)21(46-32)16-43-23(39)15-19-11-9-8-10-12-19/h8-14,18,21,24-26,37,40H,7,15-16,35H2,1-6H3,(H2,34,36,38,42)/p+1/t21-,24-,25-,26-,32+/m1/s1
InChIKeyMBGZQMNAEGRIOL-KXNVTSBESA-O
XLogP-0.28
TPSA226.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.73
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
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 [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium?
The IUPAC name of [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium (CID 169234364) is [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium.
What is the SMILES notation for [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium?
The canonical SMILES for [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium is CCOC(C)(C)C(=O)/N=C(\[NH+]=C\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)Cc3ccccc3)[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-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium?
The InChIKey is MBGZQMNAEGRIOL-KXNVTSBESA-O. The full InChI is InChI=1S/C32H42N6O8/c1-7-44-31(5,6)29(42)38-27(36-18-34)20-13-14-22(37-20)32(17-33)26(40)24(45-28(41)25(35)30(2,3)4)21(46-32)16-43-23(39)15-19-11-9-8-10-12-19/h8-14,18,21,24-26,37,40H,7,15-16,35H2,1-6H3,(H2,34,36,38,42)/p+1/t21-,24-,25-,26-,32+/m1/s1.
What are the key properties of [C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium?
[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium has a molecular weight of 639.73 g/mol, XLogP of -0.28, 11 rotatable bonds, 5 hydrogen bond donors, and 10 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-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium is sourced from PubChem (CID 169234364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).