ethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate

C24H32N4O6S — CID 22006330

IUPACethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate
SMILESCCOC(=O)N(CCCCCC(=O)Nc1ccn(C2CSC(CO)O2)c(=O)n1)Cc1ccccc1
InChIInChI=1S/C24H32N4O6S/c1-2-33-24(32)27(15-18-9-5-3-6-10-18)13-8-4-7-11-20(30)25-19-12-14-28(23(31)26-19)21-17-35-22(16-29)34-21/h3,5-6,9-10,12,14,21-22,29H,2,4,7-8,11,13,15-17H2,1H3,(H,25,26,30,31)
InChIKeyGRGRSJGKXBOECK-UHFFFAOYSA-N
MW504.61 g/mol
LogP2.98
Rot. Bonds12

About ethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate

ethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate (PubChem CID 22006330) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is ethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate
PubChem CID22006330
Molecular FormulaC24H32N4O6S
Molecular Weight504.61 g/mol
Exact Mass504.20
IUPAC Nameethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate
SMILESCCOC(=O)N(CCCCCC(=O)Nc1ccn(C2CSC(CO)O2)c(=O)n1)Cc1ccccc1
InChIInChI=1S/C24H32N4O6S/c1-2-33-24(32)27(15-18-9-5-3-6-10-18)13-8-4-7-11-20(30)25-19-12-14-28(23(31)26-19)21-17-35-22(16-29)34-21/h3,5-6,9-10,12,14,21-22,29H,2,4,7-8,11,13,15-17H2,1H3,(H,25,26,30,31)
InChIKeyGRGRSJGKXBOECK-UHFFFAOYSA-N
XLogP2.98
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate?
The IUPAC name of ethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate (CID 22006330) is ethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for ethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for ethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate is CCOC(=O)N(CCCCCC(=O)Nc1ccn(C2CSC(CO)O2)c(=O)n1)Cc1ccccc1.
What is the InChIKey of ethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate?
The InChIKey is GRGRSJGKXBOECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-2-33-24(32)27(15-18-9-5-3-6-10-18)13-8-4-7-11-20(30)25-19-12-14-28(23(31)26-19)21-17-35-22(16-29)34-21/h3,5-6,9-10,12,14,21-22,29H,2,4,7-8,11,13,15-17H2,1H3,(H,25,26,30,31).
What are the key properties of ethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate?
ethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 504.61 g/mol, XLogP of 2.98, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzyl-N-[6-[[1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 22006330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).