[(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate

C15H25N3O6 — CID 70196781

IUPAC[(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCCN(CCC)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C15H25N3O6/c1-4-6-18(7-5-2)14(20)13-12(17-9(3)19)10(16)8-11(23-13)24-15(21)22/h8,10,12-13H,4-7,16H2,1-3H3,(H,17,19)(H,21,22)/t10-,12+,13+/m0/s1
InChIKeyCOJSNRMSAWWGQX-CYZMBNFOSA-N
MW343.38 g/mol
LogP0.40
Rot. Bonds7

About [(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate

[(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (PubChem CID 70196781) has the molecular formula C15H25N3O6 and a molecular weight of 343.38 g/mol. Its IUPAC name is [(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
PubChem CID70196781
Molecular FormulaC15H25N3O6
Molecular Weight343.38 g/mol
Exact Mass343.17
IUPAC Name[(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCCN(CCC)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C15H25N3O6/c1-4-6-18(7-5-2)14(20)13-12(17-9(3)19)10(16)8-11(23-13)24-15(21)22/h8,10,12-13H,4-7,16H2,1-3H3,(H,17,19)(H,21,22)/t10-,12+,13+/m0/s1
InChIKeyCOJSNRMSAWWGQX-CYZMBNFOSA-N
XLogP0.40
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The IUPAC name of [(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (CID 70196781) is [(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The canonical SMILES for [(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is CCCN(CCC)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The InChIKey is COJSNRMSAWWGQX-CYZMBNFOSA-N. The full InChI is InChI=1S/C15H25N3O6/c1-4-6-18(7-5-2)14(20)13-12(17-9(3)19)10(16)8-11(23-13)24-15(21)22/h8,10,12-13H,4-7,16H2,1-3H3,(H,17,19)(H,21,22)/t10-,12+,13+/m0/s1.
What are the key properties of [(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
[(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate has a molecular weight of 343.38 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is sourced from PubChem (CID 70196781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).