[2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate

C31H45N5O10 — CID 51000807

About [2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate

[2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate (PubChem CID 51000807) has the molecular formula C31H45N5O10 and a molecular weight of 647.73 g/mol. Its IUPAC name is [2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate
• PubChem CID: 51000807
• Molecular Formula: C31H45N5O10
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.32
• IUPAC Name: [2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate
• SMILES: CCCCCCCCCC(=O)NC(COC(=O)NCC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O)C(O)c1ccccc1
• InChI: InChI=1S/C31H45N5O10/c1-2-3-4-5-6-7-11-14-23(37)34-21(26(40)20-12-9-8-10-13-20)19-45-31(44)33-18-25(39)32-17-22-27(41)28(42)29(46-22)36-16-15-24(38)35-30(36)43/h8-10,12-13,15-16,21-22,26-29,40-42H,2-7,11,14,17-19H2,1H3,(H,32,39)(H,33,44)(H,34,37)(H,35,38,43)/t21?,22-,26?,27?,28?,29-/m1/s1
• InChIKey: BGHIQDBPGOFVES-WRFGJPBVSA-N
• XLogP: 0.36
• TPSA: 221.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate?

The IUPAC name of [2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate (CID 51000807) is [2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for [2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate?

The canonical SMILES for [2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate is CCCCCCCCCC(=O)NC(COC(=O)NCC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O)C(O)c1ccccc1.

What is the InChIKey of [2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate?

The InChIKey is BGHIQDBPGOFVES-WRFGJPBVSA-N. The full InChI is InChI=1S/C31H45N5O10/c1-2-3-4-5-6-7-11-14-23(37)34-21(26(40)20-12-9-8-10-13-20)19-45-31(44)33-18-25(39)32-17-22-27(41)28(42)29(46-22)36-16-15-24(38)35-30(36)43/h8-10,12-13,15-16,21-22,26-29,40-42H,2-7,11,14,17-19H2,1H3,(H,32,39)(H,33,44)(H,34,37)(H,35,38,43)/t21?,22-,26?,27?,28?,29-/m1/s1.

What are the key properties of [2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate?

[2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 647.73 g/mol, XLogP of 0.36, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(decanoylamino)-3-hydroxy-3-phenylpropyl] N-[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 51000807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).