2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

C22H28N4O9 — CID 71109313

IUPAC2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
SMILESCc1cn(CC(=O)NC(Cc2ccccc2)C(=O)N[C@H]2C(O)OC(CO)[C@@H](O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N4O9/c1-11-8-26(22(34)25-19(11)31)9-15(28)23-13(7-12-5-3-2-4-6-12)20(32)24-16-18(30)17(29)14(10-27)35-21(16)33/h2-6,8,13-14,16-18,21,27,29-30,33H,7,9-10H2,1H3,(H,23,28)(H,24,32)(H,25,31,34)/t13?,14?,16-,17-,18?,21?/m1/s1
InChIKeyJWWZHVVUSQDIIK-JCSVMWIPSA-N
MW492.49 g/mol
LogP-3.51
Rot. Bonds8

About 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (PubChem CID 71109313) has the molecular formula C22H28N4O9 and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.

Molecular Properties

Compound Name2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
PubChem CID71109313
Molecular FormulaC22H28N4O9
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
SMILESCc1cn(CC(=O)NC(Cc2ccccc2)C(=O)N[C@H]2C(O)OC(CO)[C@@H](O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N4O9/c1-11-8-26(22(34)25-19(11)31)9-15(28)23-13(7-12-5-3-2-4-6-12)20(32)24-16-18(30)17(29)14(10-27)35-21(16)33/h2-6,8,13-14,16-18,21,27,29-30,33H,7,9-10H2,1H3,(H,23,28)(H,24,32)(H,25,31,34)/t13?,14?,16-,17-,18?,21?/m1/s1
InChIKeyJWWZHVVUSQDIIK-JCSVMWIPSA-N
XLogP-3.51
TPSA203.21 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 5-3.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
The IUPAC name of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (CID 71109313) is 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.
What is the SMILES notation for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
The canonical SMILES for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is Cc1cn(CC(=O)NC(Cc2ccccc2)C(=O)N[C@H]2C(O)OC(CO)[C@@H](O)C2O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
The InChIKey is JWWZHVVUSQDIIK-JCSVMWIPSA-N. The full InChI is InChI=1S/C22H28N4O9/c1-11-8-26(22(34)25-19(11)31)9-15(28)23-13(7-12-5-3-2-4-6-12)20(32)24-16-18(30)17(29)14(10-27)35-21(16)33/h2-6,8,13-14,16-18,21,27,29-30,33H,7,9-10H2,1H3,(H,23,28)(H,24,32)(H,25,31,34)/t13?,14?,16-,17-,18?,21?/m1/s1.
What are the key properties of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide has a molecular weight of 492.49 g/mol, XLogP of -3.51, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 71109313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).