N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide

C31H37N5O9 — CID 123325772

IUPACN-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide
SMILESCc1cn(CC(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC2CC(O)C(CO)OC2O)c(=O)[nH]c1=O
InChIInChI=1S/C31H37N5O9/c1-18-15-36(31(44)35-27(18)40)16-26(39)32-21(12-19-8-4-2-5-9-19)28(41)33-22(13-20-10-6-3-7-11-20)29(42)34-23-14-24(38)25(17-37)45-30(23)43/h2-11,15,21-25,30,37-38,43H,12-14,16-17H2,1H3,(H,32,39)(H,33,41)(H,34,42)(H,35,40,44)
InChIKeyYTEMABOLHHXNCI-UHFFFAOYSA-N
MW623.66 g/mol
LogP-1.75
Rot. Bonds12

About N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide

N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 123325772) has the molecular formula C31H37N5O9 and a molecular weight of 623.66 g/mol. Its IUPAC name is N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide
PubChem CID123325772
Molecular FormulaC31H37N5O9
Molecular Weight623.66 g/mol
Exact Mass623.26
IUPAC NameN-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide
SMILESCc1cn(CC(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC2CC(O)C(CO)OC2O)c(=O)[nH]c1=O
InChIInChI=1S/C31H37N5O9/c1-18-15-36(31(44)35-27(18)40)16-26(39)32-21(12-19-8-4-2-5-9-19)28(41)33-22(13-20-10-6-3-7-11-20)29(42)34-23-14-24(38)25(17-37)45-30(23)43/h2-11,15,21-25,30,37-38,43H,12-14,16-17H2,1H3,(H,32,39)(H,33,41)(H,34,42)(H,35,40,44)
InChIKeyYTEMABOLHHXNCI-UHFFFAOYSA-N
XLogP-1.75
TPSA212.08 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.66
LogP ≤ 5-1.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide with MolForge

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Related Compounds

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
(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 90182093
N-benzyl-3-hydroxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanamide
CID 4523503
(2S)-N-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-(4-methylphenyl)-3-phenylpropanamide
CID 161490663
(2S)-N-cyclohexyl-3-hydroxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanamide
CID 6723546
2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide
CID 136603744
1-[[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 10801040
N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 102461846
N-cycloheptyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60734726
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 155500686
(3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid
CID 56969472
N-[1-(3-hydroxycyclobutyl)propyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 91767253

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide (CID 123325772) is N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide is Cc1cn(CC(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC2CC(O)C(CO)OC2O)c(=O)[nH]c1=O.
What is the InChIKey of N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is YTEMABOLHHXNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O9/c1-18-15-36(31(44)35-27(18)40)16-26(39)32-21(12-19-8-4-2-5-9-19)28(41)33-22(13-20-10-6-3-7-11-20)29(42)34-23-14-24(38)25(17-37)45-30(23)43/h2-11,15,21-25,30,37-38,43H,12-14,16-17H2,1H3,(H,32,39)(H,33,41)(H,34,42)(H,35,40,44).
What are the key properties of N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide?
N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 623.66 g/mol, XLogP of -1.75, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 123325772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).