N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide

C27H39N5O8S2 — CID 145414643

About N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide

N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide (PubChem CID 145414643) has the molecular formula C27H39N5O8S2 and a molecular weight of 625.77 g/mol. Its IUPAC name is N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
• PubChem CID: 145414643
• Molecular Formula: C27H39N5O8S2
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.22
• IUPAC Name: N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
• SMILES: CNC(=S)Nc1ccc(NC(=S)NCCOCCOCCO[C@@H]2OC(CO)[C@@H](O)C(O)C2NC(C)=O)c2ccccc12
• InChI: InChI=1S/C27H39N5O8S2/c1-16(34)30-22-24(36)23(35)21(15-33)40-25(22)39-14-13-38-12-11-37-10-9-29-27(42)32-20-8-7-19(31-26(41)28-2)17-5-3-4-6-18(17)20/h3-8,21-25,33,35-36H,9-15H2,1-2H3,(H,30,34)(H2,28,31,41)(H2,29,32,42)/t21?,22?,23-,24?,25-/m1/s1
• InChIKey: XWHQPOYXUCQWAE-JHCUMHGPSA-N
• XLogP: 0.04
• TPSA: 174.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide (CID 145414643) is N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide is CNC(=S)Nc1ccc(NC(=S)NCCOCCOCCO[C@@H]2OC(CO)[C@@H](O)C(O)C2NC(C)=O)c2ccccc12.

What is the InChIKey of N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide?

The InChIKey is XWHQPOYXUCQWAE-JHCUMHGPSA-N. The full InChI is InChI=1S/C27H39N5O8S2/c1-16(34)30-22-24(36)23(35)21(15-33)40-25(22)39-14-13-38-12-11-37-10-9-29-27(42)32-20-8-7-19(31-26(41)28-2)17-5-3-4-6-18(17)20/h3-8,21-25,33,35-36H,9-15H2,1-2H3,(H,30,34)(H2,28,31,41)(H2,29,32,42)/t21?,22?,23-,24?,25-/m1/s1.

What are the key properties of N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide?

N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide has a molecular weight of 625.77 g/mol, XLogP of 0.04, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[[4-(methylcarbamothioylamino)naphthalen-1-yl]carbamothioylamino]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 145414643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).