methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate

C21H31N5O9 — CID 10601352

IUPACmethyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCCCCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O)[C@H]1COC(=O)O1
InChIInChI=1S/C21H31N5O9/c1-4-5-6-7-8-9-23-20(29)35-17(15-11-32-21(30)34-15)18-16(24-12(2)27)13(25-26-22)10-14(33-18)19(28)31-3/h10,13,15-18H,4-9,11H2,1-3H3,(H,23,29)(H,24,27)/t13-,15+,16+,17+,18+/m0/s1
InChIKeyXLKMWVYHOGWTGT-CZIOMAOESA-N
MW497.51 g/mol
LogP2.23
Rot. Bonds12

About methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 10601352) has the molecular formula C21H31N5O9 and a molecular weight of 497.51 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID10601352
Molecular FormulaC21H31N5O9
Molecular Weight497.51 g/mol
Exact Mass497.21
IUPAC Namemethyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCCCCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O)[C@H]1COC(=O)O1
InChIInChI=1S/C21H31N5O9/c1-4-5-6-7-8-9-23-20(29)35-17(15-11-32-21(30)34-15)18-16(24-12(2)27)13(25-26-22)10-14(33-18)19(28)31-3/h10,13,15-18H,4-9,11H2,1-3H3,(H,23,29)(H,24,27)/t13-,15+,16+,17+,18+/m0/s1
InChIKeyXLKMWVYHOGWTGT-CZIOMAOESA-N
XLogP2.23
TPSA187.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 10601352) is methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate is CCCCCCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O)[C@H]1COC(=O)O1.
What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is XLKMWVYHOGWTGT-CZIOMAOESA-N. The full InChI is InChI=1S/C21H31N5O9/c1-4-5-6-7-8-9-23-20(29)35-17(15-11-32-21(30)34-15)18-16(24-12(2)27)13(25-26-22)10-14(33-18)19(28)31-3/h10,13,15-18H,4-9,11H2,1-3H3,(H,23,29)(H,24,27)/t13-,15+,16+,17+,18+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 497.51 g/mol, XLogP of 2.23, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-heptylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10601352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).