N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide

C44H63F2N9O10S — CID 134356754

About N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide

N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide (PubChem CID 134356754) has the molecular formula C44H63F2N9O10S and a molecular weight of 948.10 g/mol. Its IUPAC name is N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide
• PubChem CID: 134356754
• Molecular Formula: C44H63F2N9O10S
• Molecular Weight: 948.10 g/mol
• Exact Mass: 947.44
• IUPAC Name: N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide
• SMILES: NCCCCC(NC(=O)c1cccc(-n2cc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]3C[C@H](NC(N)=O)CS3)nn2)c1)C(=O)COc1c(F)cccc1F
• InChI: InChI=1S/C44H63F2N9O10S/c45-36-10-6-11-37(46)42(36)65-29-39(56)38(12-3-4-15-47)52-43(59)31-7-5-8-34(25-31)55-28-33(53-54-55)27-50-41(58)14-17-61-19-21-63-23-24-64-22-20-62-18-16-49-40(57)13-2-1-9-35-26-32(30-66-35)51-44(48)60/h5-8,10-11,25,28,32,35,38H,1-4,9,12-24,26-27,29-30,47H2,(H,49,57)(H,50,58)(H,52,59)(H3,48,51,60)/t32-,35-,38?/m0/s1
• InChIKey: PWZYDEMJDJKCEK-PVIRQDTGSA-N
• XLogP: 2.71
• TPSA: 262.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.10
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide?

The IUPAC name of N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide (CID 134356754) is N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide.

What is the SMILES notation for N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide?

The canonical SMILES for N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide is NCCCCC(NC(=O)c1cccc(-n2cc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]3C[C@H](NC(N)=O)CS3)nn2)c1)C(=O)COc1c(F)cccc1F.

What is the InChIKey of N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide?

The InChIKey is PWZYDEMJDJKCEK-PVIRQDTGSA-N. The full InChI is InChI=1S/C44H63F2N9O10S/c45-36-10-6-11-37(46)42(36)65-29-39(56)38(12-3-4-15-47)52-43(59)31-7-5-8-34(25-31)55-28-33(53-54-55)27-50-41(58)14-17-61-19-21-63-23-24-64-22-20-62-18-16-49-40(57)13-2-1-9-35-26-32(30-66-35)51-44(48)60/h5-8,10-11,25,28,32,35,38H,1-4,9,12-24,26-27,29-30,47H2,(H,49,57)(H,50,58)(H,52,59)(H3,48,51,60)/t32-,35-,38?/m0/s1.

What are the key properties of N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide?

N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide has a molecular weight of 948.10 g/mol, XLogP of 2.71, 34 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide is sourced from PubChem (CID 134356754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).