(3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

C101H132F3N21O21 — CID 156666081

About (3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

(3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 156666081) has the molecular formula C101H132F3N21O21 and a molecular weight of 2033.29 g/mol. Its IUPAC name is (3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
• PubChem CID: 156666081
• Molecular Formula: C101H132F3N21O21
• Molecular Weight: 2033.29 g/mol
• Exact Mass: 2031.99
• IUPAC Name: (3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
• SMILES: CC(c1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)(c1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)c1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1
• InChI: InChI=1S/C101H132F3N21O21/c1-101(89-68-120(114-111-89)38-41-135-44-47-138-50-53-141-56-59-144-86-23-17-74(62-80(86)102)83(65-92(126)127)123-35-32-117(98(123)132)29-5-11-77-20-14-71-8-2-26-105-95(71)108-77,90-69-121(115-112-90)39-42-136-45-48-139-51-54-142-57-60-145-87-24-18-75(63-81(87)103)84(66-93(128)129)124-36-33-118(99(124)133)30-6-12-78-21-15-72-9-3-27-106-96(72)109-78)91-70-122(116-113-91)40-43-137-46-49-140-52-55-143-58-61-146-88-25-19-76(64-82(88)104)85(67-94(130)131)125-37-34-119(100(125)134)31-7-13-79-22-16-73-10-4-28-107-97(73)110-79/h14-25,62-64,68-70,83-85H,2-13,26-61,65-67H2,1H3,(H,105,108)(H,106,109)(H,107,110)(H,126,127)(H,128,129)(H,130,131)/t83-,84-,85-/m0/s1
• InChIKey: RZHORYYWYGBDQS-GBDQAQDBSA-N
• XLogP: 9.54
• TPSA: 460.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 66
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2033.29
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

The IUPAC name of (3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 156666081) is (3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

What is the SMILES notation for (3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

The canonical SMILES for (3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is CC(c1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)(c1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)c1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1.

What is the InChIKey of (3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

The InChIKey is RZHORYYWYGBDQS-GBDQAQDBSA-N. The full InChI is InChI=1S/C101H132F3N21O21/c1-101(89-68-120(114-111-89)38-41-135-44-47-138-50-53-141-56-59-144-86-23-17-74(62-80(86)102)83(65-92(126)127)123-35-32-117(98(123)132)29-5-11-77-20-14-71-8-2-26-105-95(71)108-77,90-69-121(115-112-90)39-42-136-45-48-139-51-54-142-57-60-145-87-24-18-75(63-81(87)103)84(66-93(128)129)124-36-33-118(99(124)133)30-6-12-78-21-15-72-9-3-27-106-96(72)109-78)91-70-122(116-113-91)40-43-137-46-49-140-52-55-143-58-61-146-88-25-19-76(64-82(88)104)85(67-94(130)131)125-37-34-119(100(125)134)31-7-13-79-22-16-73-10-4-28-107-97(73)110-79/h14-25,62-64,68-70,83-85H,2-13,26-61,65-67H2,1H3,(H,105,108)(H,106,109)(H,107,110)(H,126,127)(H,128,129)(H,130,131)/t83-,84-,85-/m0/s1.

What are the key properties of (3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

(3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 2033.29 g/mol, XLogP of 9.54, 66 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[2-[2-[2-[2-[4-[1,1-bis[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 156666081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).