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

C46H59N7O11 — CID 170537233

About (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]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-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]acetyl]amino]propanoic acid (PubChem CID 170537233) has the molecular formula C46H59N7O11 and a molecular weight of 886.02 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-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]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-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]acetyl]amino]propanoic acid
• PubChem CID: 170537233
• Molecular Formula: C46H59N7O11
• Molecular Weight: 886.02 g/mol
• Exact Mass: 885.43
• IUPAC Name: (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]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)c1ccccn1
• InChI: InChI=1S/C46H59N7O11/c1-46(2,3)64-45(58)53(41-12-6-8-20-48-41)22-9-7-13-42(54)49-33-43(55)51-39(32-44(56)57)35-16-14-34(15-17-35)36-18-19-40(38-11-5-4-10-37(36)38)63-31-30-62-29-28-61-27-26-60-25-24-59-23-21-50-52-47/h4-6,8,10-12,14-20,39H,7,9,13,21-33H2,1-3H3,(H,49,54)(H,51,55)(H,56,57)/t39-/m0/s1
• InChIKey: SVMXPFBPEDGNEK-KDXMTYKHSA-N
• XLogP: 7.02
• TPSA: 232.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.02
LogP ≤ 5	7.02
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-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]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-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]acetyl]amino]propanoic acid (CID 170537233) is (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]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-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]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-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]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)c1ccccn1.

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-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]acetyl]amino]propanoic acid?

The InChIKey is SVMXPFBPEDGNEK-KDXMTYKHSA-N. The full InChI is InChI=1S/C46H59N7O11/c1-46(2,3)64-45(58)53(41-12-6-8-20-48-41)22-9-7-13-42(54)49-33-43(55)51-39(32-44(56)57)35-16-14-34(15-17-35)36-18-19-40(38-11-5-4-10-37(36)38)63-31-30-62-29-28-61-27-26-60-25-24-59-23-21-50-52-47/h4-6,8,10-12,14-20,39H,7,9,13,21-33H2,1-3H3,(H,49,54)(H,51,55)(H,56,57)/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-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]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-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]acetyl]amino]propanoic acid has a molecular weight of 886.02 g/mol, XLogP of 7.02, 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-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 170537233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).