2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

C79H119FN12O25S3 — CID 172939499

About 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (PubChem CID 172939499) has the molecular formula C79H119FN12O25S3 and a molecular weight of 1751.08 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• PubChem CID: 172939499
• Molecular Formula: C79H119FN12O25S3
• Molecular Weight: 1751.08 g/mol
• Exact Mass: 1749.76
• IUPAC Name: 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• SMILES: CCC(=O)CCCOCCOCCOCCCC(=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)CC(=O)CNC(=O)[C@H](CCCN=C(N)N)CC2=O)C(=O)C[C@@H](Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C79H119FN12O25S3/c1-2-61(93)14-9-25-108-29-33-112-34-30-109-26-10-16-67(95)64-51-118-54-73(101)89-63(15-6-7-21-83-70(98)48-116-49-71(99)84-23-27-110-31-35-113-37-39-115-40-38-114-36-32-111-28-24-85-72(100)50-117-88-46-56-17-19-60(80)20-18-56)78(107)92-66-53-120-119-52-65(69(97)44-58(76(105)90-64)41-55-11-4-3-5-12-55)91-77(106)59(45-74(102)103)42-62(94)47-87-75(104)57(43-68(66)96)13-8-22-86-79(81)82/h3-5,11-12,17-20,46,57-59,63-66H,2,6-10,13-16,21-45,47-54H2,1H3,(H,83,98)(H,84,99)(H,85,100)(H,87,104)(H,89,101)(H,90,105)(H,91,106)(H,92,107)(H,102,103)(H4,81,82,86)/b88-46+/t57-,58-,59+,63+,64+,65+,66+/m1/s1/i80-1
• InChIKey: SZPRNIKVNSQXMG-ZXEWBMAISA-N
• XLogP: 0.65
• TPSA: 524.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 55
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1751.08
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

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,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (CID 172939499) is 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is CCC(=O)CCCOCCOCCOCCCC(=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)CC(=O)CNC(=O)[C@H](CCCN=C(N)N)CC2=O)C(=O)C[C@@H](Cc2ccccc2)C(=O)N1.

What is the InChIKey of 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The InChIKey is SZPRNIKVNSQXMG-ZXEWBMAISA-N. The full InChI is InChI=1S/C79H119FN12O25S3/c1-2-61(93)14-9-25-108-29-33-112-34-30-109-26-10-16-67(95)64-51-118-54-73(101)89-63(15-6-7-21-83-70(98)48-116-49-71(99)84-23-27-110-31-35-113-37-39-115-40-38-114-36-32-111-28-24-85-72(100)50-117-88-46-56-17-19-60(80)20-18-56)78(107)92-66-53-120-119-52-65(69(97)44-58(76(105)90-64)41-55-11-4-3-5-12-55)91-77(106)59(45-74(102)103)42-62(94)47-87-75(104)57(43-68(66)96)13-8-22-86-79(81)82/h3-5,11-12,17-20,46,57-59,63-66H,2,6-10,13-16,21-45,47-54H2,1H3,(H,83,98)(H,84,99)(H,85,100)(H,87,104)(H,89,101)(H,90,105)(H,91,106)(H,92,107)(H,102,103)(H4,81,82,86)/b88-46+/t57-,58-,59+,63+,64+,65+,66+/m1/s1/i80-1.

What are the key properties of 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid has a molecular weight of 1751.08 g/mol, XLogP of 0.65, 55 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-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-10-[4-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]butanoyl]-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is sourced from PubChem (CID 172939499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).