(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid

C46H58ClN7O11 — CID 170537249

About (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid

(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid (PubChem CID 170537249) has the molecular formula C46H58ClN7O11 and a molecular weight of 920.46 g/mol. Its IUPAC name is (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid
• PubChem CID: 170537249
• Molecular Formula: C46H58ClN7O11
• Molecular Weight: 920.46 g/mol
• Exact Mass: 919.39
• IUPAC Name: (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N(CCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1)c1cc(Cl)ccn1
• InChI: InChI=1S/C46H58ClN7O11/c1-46(2,3)65-45(59)54(41-30-35(47)17-18-49-41)20-7-6-10-42(55)50-32-43(56)52-39(31-44(57)58)34-13-11-33(12-14-34)36-15-16-40(38-9-5-4-8-37(36)38)64-29-28-63-27-26-62-25-24-61-23-22-60-21-19-51-53-48/h4-5,8-9,11-18,30,39H,6-7,10,19-29,31-32H2,1-3H3,(H,50,55)(H,52,56)(H,57,58)/t39-/m0/s1
• InChIKey: QBUHGLRASKBVFG-KDXMTYKHSA-N
• XLogP: 7.67
• TPSA: 232.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.46
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid (CID 170537249) is (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid is CC(C)(C)OC(=O)N(CCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1)c1cc(Cl)ccn1.

What is the InChIKey of (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid?

The InChIKey is QBUHGLRASKBVFG-KDXMTYKHSA-N. The full InChI is InChI=1S/C46H58ClN7O11/c1-46(2,3)65-45(59)54(41-30-35(47)17-18-49-41)20-7-6-10-42(55)50-32-43(56)52-39(31-44(57)58)34-13-11-33(12-14-34)36-15-16-40(38-9-5-4-8-37(36)38)64-29-28-63-27-26-62-25-24-61-23-22-60-21-19-51-53-48/h4-5,8-9,11-18,30,39H,6-7,10,19-29,31-32H2,1-3H3,(H,50,55)(H,52,56)(H,57,58)/t39-/m0/s1.

What are the key properties of (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid?

(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid has a molecular weight of 920.46 g/mol, XLogP of 7.67, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 170537249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).