(2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C34H42N8O5 — CID 90979449

About (2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 90979449) has the molecular formula C34H42N8O5 and a molecular weight of 642.76 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 90979449
• Molecular Formula: C34H42N8O5
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.33
• IUPAC Name: (2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3cnc(C(=O)N(CCN4CCCCC4)NCC(c4ccccc4)c4ccccc4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C34H42N8O5/c1-2-35-32(45)29-27(43)28(44)34(47-29)41-22-37-26-21-36-30(39-31(26)41)33(46)42(19-18-40-16-10-5-11-17-40)38-20-25(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-15,21-22,25,27-29,34,38,43-44H,2,5,10-11,16-20H2,1H3,(H,35,45)/t27-,28+,29-,34+/m0/s1
• InChIKey: JXMUDMUUPZIOKT-HKRZWTHNSA-N
• XLogP: 1.85
• TPSA: 157.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 90979449) is (2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3cnc(C(=O)N(CCN4CCCCC4)NCC(c4ccccc4)c4ccccc4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is JXMUDMUUPZIOKT-HKRZWTHNSA-N. The full InChI is InChI=1S/C34H42N8O5/c1-2-35-32(45)29-27(43)28(44)34(47-29)41-22-37-26-21-36-30(39-31(26)41)33(46)42(19-18-40-16-10-5-11-17-40)38-20-25(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-15,21-22,25,27-29,34,38,43-44H,2,5,10-11,16-20H2,1H3,(H,35,45)/t27-,28+,29-,34+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 1.85, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[2-[(2,2-diphenylethylamino)-(2-piperidin-1-ylethyl)carbamoyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 90979449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).