2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide

C78H122FN17O27S3 — CID 172980859

About 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide

2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide (PubChem CID 172980859) has the molecular formula C78H122FN17O27S3 and a molecular weight of 1844.13 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide
• PubChem CID: 172980859
• Molecular Formula: C78H122FN17O27S3
• Molecular Weight: 1844.13 g/mol
• Exact Mass: 1842.79
• IUPAC Name: 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide
• SMILES: CCNC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CO/N=C/c2ccc([18F])cc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.CCOCCOCCOCCNC(=O)COCC(C)=O
• InChI: InChI=1S/C65H97FN16O21S3.C13H25NO6/c1-2-69-59(91)49-38-104-41-56(87)76-46(11-6-7-17-70-53(84)35-102-36-54(85)71-19-21-97-23-25-99-27-29-101-30-28-100-26-24-98-22-20-72-55(86)37-103-75-33-43-13-15-44(66)16-14-43)60(92)81-50-39-105-106-40-51(64(96)79-47(61(93)80-49)31-42-9-4-3-5-10-42)82-62(94)48(32-57(88)89)77-52(83)34-74-58(90)45(78-63(50)95)12-8-18-73-65(67)68;1-3-17-6-7-19-9-8-18-5-4-14-13(16)11-20-10-12(2)15/h3-5,9-10,13-16,33,45-51H,2,6-8,11-12,17-32,34-41H2,1H3,(H,69,91)(H,70,84)(H,71,85)(H,72,86)(H,74,90)(H,76,87)(H,77,83)(H,78,95)(H,79,96)(H,80,93)(H,81,92)(H,82,94)(H,88,89)(H4,67,68,73);3-11H2,1-2H3,(H,14,16)/b75-33+;/t45-,46-,47-,48-,49-,50-,51-;/m0./s1/i66-1
• InChIKey: UMUJTLLUSQATND-RGIXCGADSA-N
• XLogP: -4.87
• TPSA: 610.96 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 55
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1844.13
LogP ≤ 5	-4.87
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide?

The IUPAC name of 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide (CID 172980859) is 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide.

What is the SMILES notation for 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide?

The canonical SMILES for 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide is CCNC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CO/N=C/c2ccc([18F])cc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.CCOCCOCCOCCNC(=O)COCC(C)=O.

What is the InChIKey of 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide?

The InChIKey is UMUJTLLUSQATND-RGIXCGADSA-N. The full InChI is InChI=1S/C65H97FN16O21S3.C13H25NO6/c1-2-69-59(91)49-38-104-41-56(87)76-46(11-6-7-17-70-53(84)35-102-36-54(85)71-19-21-97-23-25-99-27-29-101-30-28-100-26-24-98-22-20-72-55(86)37-103-75-33-43-13-15-44(66)16-14-43)60(92)81-50-39-105-106-40-51(64(96)79-47(61(93)80-49)31-42-9-4-3-5-10-42)82-62(94)48(32-57(88)89)77-52(83)34-74-58(90)45(78-63(50)95)12-8-18-73-65(67)68;1-3-17-6-7-19-9-8-18-5-4-14-13(16)11-20-10-12(2)15/h3-5,9-10,13-16,33,45-51H,2,6-8,11-12,17-32,34-41H2,1H3,(H,69,91)(H,70,84)(H,71,85)(H,72,86)(H,74,90)(H,76,87)(H,77,83)(H,78,95)(H,79,96)(H,80,93)(H,81,92)(H,82,94)(H,88,89)(H4,67,68,73);3-11H2,1-2H3,(H,14,16)/b75-33+;/t45-,46-,47-,48-,49-,50-,51-;/m0./s1/i66-1;.

What are the key properties of 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide?

2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide has a molecular weight of 1844.13 g/mol, XLogP of -4.87, 55 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-(ethylcarbamoyl)-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-(2-oxopropoxy)acetamide is sourced from PubChem (CID 172980859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).