(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(3-methoxypropyl)-3-phenylpropanamide

C24H32N4O8 — CID 51361641

About (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(3-methoxypropyl)-3-phenylpropanamide

(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(3-methoxypropyl)-3-phenylpropanamide (PubChem CID 51361641) has the molecular formula C24H32N4O8 and a molecular weight of 504.54 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]-N-(3-methoxypropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
• PubChem CID: 51361641
• Molecular Formula: C24H32N4O8
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.22
• IUPAC Name: (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
• SMILES: COCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H32N4O8/c1-35-13-5-11-25-22(33)16(14-15-6-3-2-4-7-15)26-18(29)9-8-17-20(31)21(32)23(36-17)28-12-10-19(30)27-24(28)34/h2-4,6-7,10,12,16-17,20-21,23,31-32H,5,8-9,11,13-14H2,1H3,(H,25,33)(H,26,29)(H,27,30,34)/t16-,17-,20-,21-,23-/m1/s1
• InChIKey: MXOJPMDDTVERCP-KKLOIMHHSA-N
• XLogP: -1.18
• TPSA: 171.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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]-N-(3-methoxypropyl)-3-phenylpropanamide?

The IUPAC name of (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) is (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(3-methoxypropyl)-3-phenylpropanamide.

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]-N-(3-methoxypropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(3-methoxypropyl)-3-phenylpropanamide is COCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(3-methoxypropyl)-3-phenylpropanamide?

The InChIKey is MXOJPMDDTVERCP-KKLOIMHHSA-N. The full InChI is InChI=1S/C24H32N4O8/c1-35-13-5-11-25-22(33)16(14-15-6-3-2-4-7-15)26-18(29)9-8-17-20(31)21(32)23(36-17)28-12-10-19(30)27-24(28)34/h2-4,6-7,10,12,16-17,20-21,23,31-32H,5,8-9,11,13-14H2,1H3,(H,25,33)(H,26,29)(H,27,30,34)/t16-,17-,20-,21-,23-/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]-N-(3-methoxypropyl)-3-phenylpropanamide?

(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(3-methoxypropyl)-3-phenylpropanamide has a molecular weight of 504.54 g/mol, XLogP of -1.18, 12 rotatable bonds, 5 hydrogen bond donors, and 9 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]-N-(3-methoxypropyl)-3-phenylpropanamide is sourced from PubChem (CID 51361641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).