methyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate

C16H22F3N5O5 — CID 86754852

IUPACmethyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-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(=O)C(F)(F)F
InChIInChI=1S/C16H22F3N5O5/c1-4-6-24(7-5-2)13(25)12-11(21-15(27)16(17,18)19)9(22-23-20)8-10(29-12)14(26)28-3/h8-9,11-12H,4-7H2,1-3H3,(H,21,27)/t9-,11+,12+/m0/s1
InChIKeyHKGVLKNBZIIWPA-MVWJERBFSA-N
MW421.38 g/mol
LogP1.82
Rot. Bonds8

About methyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 86754852) has the molecular formula C16H22F3N5O5 and a molecular weight of 421.38 g/mol. Its IUPAC name is methyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID86754852
Molecular FormulaC16H22F3N5O5
Molecular Weight421.38 g/mol
Exact Mass421.16
IUPAC Namemethyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-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(=O)C(F)(F)F
InChIInChI=1S/C16H22F3N5O5/c1-4-6-24(7-5-2)13(25)12-11(21-15(27)16(17,18)19)9(22-23-20)8-10(29-12)14(26)28-3/h8-9,11-12H,4-7H2,1-3H3,(H,21,27)/t9-,11+,12+/m0/s1
InChIKeyHKGVLKNBZIIWPA-MVWJERBFSA-N
XLogP1.82
TPSA133.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 51.82
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-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)-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)-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
(2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 492429
(4S,5R,6R)-5-Acetylamino-6-dipropylcarbamoyl-4-methylamino-5,6-dihydro-4H-pyran-2-carboxylic acid
CID 492421
(4R,5R,6R)-5-Acetylamino-4-amino-6-dipropylcarbamoyl-5,6-dihydro-4H-pyran-2-carboxylic acid
CID 492423
(4S,5R,6R)-4-Amino-6-dipropylcarbamoyl-5-propionylamino-5,6-dihydro-4H-pyran-2-carboxylic acid
CID 492427
(2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505938
(2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505935

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate (CID 86754852) is methyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-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(=O)C(F)(F)F.
What is the InChIKey of methyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is HKGVLKNBZIIWPA-MVWJERBFSA-N. The full InChI is InChI=1S/C16H22F3N5O5/c1-4-6-24(7-5-2)13(25)12-11(21-15(27)16(17,18)19)9(22-23-20)8-10(29-12)14(26)28-3/h8-9,11-12H,4-7H2,1-3H3,(H,21,27)/t9-,11+,12+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 421.38 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-4-azido-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 86754852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).