(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide

C29H34N4O7 — CID 51361644

IUPAC(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide
SMILESCC(CNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C29H34N4O7/c1-18(20-10-6-3-7-11-20)17-30-27(38)21(16-19-8-4-2-5-9-19)31-23(34)13-12-22-25(36)26(37)28(40-22)33-15-14-24(35)32-29(33)39/h2-11,14-15,18,21-22,25-26,28,36-37H,12-13,16-17H2,1H3,(H,30,38)(H,31,34)(H,32,35,39)/t18?,21-,22-,25-,26-,28-/m1/s1
InChIKeyNCCAOVPQOKBCFG-YQWCDDKNSA-N
MW550.61 g/mol
LogP0.58
Rot. Bonds11

About (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide

(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide (PubChem CID 51361644) has the molecular formula C29H34N4O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide
PubChem CID51361644
Molecular FormulaC29H34N4O7
Molecular Weight550.61 g/mol
Exact Mass550.24
IUPAC Name(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide
SMILESCC(CNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C29H34N4O7/c1-18(20-10-6-3-7-11-20)17-30-27(38)21(16-19-8-4-2-5-9-19)31-23(34)13-12-22-25(36)26(37)28(40-22)33-15-14-24(35)32-29(33)39/h2-11,14-15,18,21-22,25-26,28,36-37H,12-13,16-17H2,1H3,(H,30,38)(H,31,34)(H,32,35,39)/t18?,21-,22-,25-,26-,28-/m1/s1
InChIKeyNCCAOVPQOKBCFG-YQWCDDKNSA-N
XLogP0.58
TPSA162.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide with MolForge

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Related Compounds

(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 51361641
(2S,3S,4R,5R)-N-[(2R)-1-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 56588333
(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]oxolane-2-carboxamide
CID 56588269
N-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 163464564
(2S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-(1H-indol-3-yl)-2-[[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]propanamide
CID 53318978
2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid
CID 59441556
1-(3,4-dihydroxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione
CID 20822770
[(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 10840529
N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide
CID 54305757
1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54170730
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide?
The IUPAC name of (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide (CID 51361644) is (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide?
The canonical SMILES for (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide is CC(CNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide?
The InChIKey is NCCAOVPQOKBCFG-YQWCDDKNSA-N. The full InChI is InChI=1S/C29H34N4O7/c1-18(20-10-6-3-7-11-20)17-30-27(38)21(16-19-8-4-2-5-9-19)31-23(34)13-12-22-25(36)26(37)28(40-22)33-15-14-24(35)32-29(33)39/h2-11,14-15,18,21-22,25-26,28,36-37H,12-13,16-17H2,1H3,(H,30,38)(H,31,34)(H,32,35,39)/t18?,21-,22-,25-,26-,28-/m1/s1.
What are the key properties of (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide?
(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide has a molecular weight of 550.61 g/mol, XLogP of 0.58, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenyl-N-(2-phenylpropyl)propanamide is sourced from PubChem (CID 51361644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).