methyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate

C16H25N5O5 — CID 86754842

IUPACmethyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCN(CCC)C(=O)[C@@H]1OC(C(=O)OC)=C[C@@H](N=[N+]=[N-])[C@H]1NC(C)=O
InChIInChI=1S/C16H25N5O5/c1-5-7-21(8-6-2)15(23)14-13(18-10(3)22)11(19-20-17)9-12(26-14)16(24)25-4/h9,11,13-14H,5-8H2,1-4H3,(H,18,22)/t11-,13-,14-/m1/s1
InChIKeySWVLRAMPZSXPCY-MRVWCRGKSA-N
MW367.41 g/mol
LogP1.27
Rot. Bonds8

About methyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 86754842) has the molecular formula C16H25N5O5 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID86754842
Molecular FormulaC16H25N5O5
Molecular Weight367.41 g/mol
Exact Mass367.19
IUPAC Namemethyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCN(CCC)C(=O)[C@@H]1OC(C(=O)OC)=C[C@@H](N=[N+]=[N-])[C@H]1NC(C)=O
InChIInChI=1S/C16H25N5O5/c1-5-7-21(8-6-2)15(23)14-13(18-10(3)22)11(19-20-17)9-12(26-14)16(24)25-4/h9,11,13-14H,5-8H2,1-4H3,(H,18,22)/t11-,13-,14-/m1/s1
InChIKeySWVLRAMPZSXPCY-MRVWCRGKSA-N
XLogP1.27
TPSA133.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-4-carbamimidamido-2-(diethylcarbamoyl)-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505941
(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-(methyl(propyl)carbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 449379
(2R,3R,4S)-4-amino-2-(diethylcarbamoyl)-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 449380
(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 492420
(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505934
(2R,3R,4S)-4-carbamimidamido-2-(dimethylcarbamoyl)-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505937
(2R,3R,4S)-3-acetamido-4-amino-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505939
(2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505942
(2R,3R,4S)-4-carbamimidamido-2-(dipropylcarbamoyl)-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505944
(2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505947
(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505948
(2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505950

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 86754842) is methyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate is CCCN(CCC)C(=O)[C@@H]1OC(C(=O)OC)=C[C@@H](N=[N+]=[N-])[C@H]1NC(C)=O.
What is the InChIKey of methyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is SWVLRAMPZSXPCY-MRVWCRGKSA-N. The full InChI is InChI=1S/C16H25N5O5/c1-5-7-21(8-6-2)15(23)14-13(18-10(3)22)11(19-20-17)9-12(26-14)16(24)25-4/h9,11,13-14H,5-8H2,1-4H3,(H,18,22)/t11-,13-,14-/m1/s1.
What are the key properties of methyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R)-3-acetamido-4-azido-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 86754842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).