N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide

C31H22NO5PS2 — CID 168847470

About N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide

N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide (PubChem CID 168847470) has the molecular formula C31H22NO5PS2 and a molecular weight of 583.63 g/mol. Its IUPAC name is N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide.

Molecular Properties

• Compound Name: N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide
• PubChem CID: 168847470
• Molecular Formula: C31H22NO5PS2
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.07
• IUPAC Name: N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=S)N[C@@H]1C[C@H](COC)[C@H](OP(O)(=S)OC)C1OC
• InChI: InChI=1S/C31H22NO5PS2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(39)32-28-25-27(26-34-2)30(31(28)35-3)37-38(33,40)36-4/h27-28,30-31H,25-26H2,1-4H3,(H,32,39)(H,33,40)/t27-,28-,30+,31?,38?/m1/s1
• InChIKey: IERKYIKMMUJXSB-MVKNIGFUSA-N
• XLogP: 1.26
• TPSA: 69.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide?

The IUPAC name of N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide (CID 168847470) is N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide.

What is the SMILES notation for N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide?

The canonical SMILES for N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=S)N[C@@H]1C[C@H](COC)[C@H](OP(O)(=S)OC)C1OC.

What is the InChIKey of N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide?

The InChIKey is IERKYIKMMUJXSB-MVKNIGFUSA-N. The full InChI is InChI=1S/C31H22NO5PS2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(39)32-28-25-27(26-34-2)30(31(28)35-3)37-38(33,40)36-4/h27-28,30-31H,25-26H2,1-4H3,(H,32,39)(H,33,40)/t27-,28-,30+,31?,38?/m1/s1.

What are the key properties of N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide?

N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide has a molecular weight of 583.63 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide is sourced from PubChem (CID 168847470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).