3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid

C42H48N6O10S — CID 121255589

About 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid

3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid (PubChem CID 121255589) has the molecular formula C42H48N6O10S and a molecular weight of 828.94 g/mol. Its IUPAC name is 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid
• PubChem CID: 121255589
• Molecular Formula: C42H48N6O10S
• Molecular Weight: 828.94 g/mol
• Exact Mass: 828.32
• IUPAC Name: 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCCOCCC(=O)O
• InChI: InChI=1S/C42H48N6O10S/c1-42(2,3)26-22-33(39(56-5)34(23-26)48-59(6,53)54)47-41(52)46-32-14-15-35(30-11-8-7-10-29(30)32)58-28-16-19-43-37(25-28)45-27-12-13-31(36(24-27)55-4)40(51)44-18-9-20-57-21-17-38(49)50/h7-8,10-16,19,22-25,48H,9,17-18,20-21H2,1-6H3,(H,43,45)(H,44,51)(H,49,50)(H2,46,47,52)
• InChIKey: WKPQSKWTJGTQEH-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 215.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	828.94
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid?

The IUPAC name of 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid (CID 121255589) is 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid.

What is the SMILES notation for 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid?

The canonical SMILES for 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCCOCCC(=O)O.

What is the InChIKey of 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid?

The InChIKey is WKPQSKWTJGTQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O10S/c1-42(2,3)26-22-33(39(56-5)34(23-26)48-59(6,53)54)47-41(52)46-32-14-15-35(30-11-8-7-10-29(30)32)58-28-16-19-43-37(25-28)45-27-12-13-31(36(24-27)55-4)40(51)44-18-9-20-57-21-17-38(49)50/h7-8,10-16,19,22-25,48H,9,17-18,20-21H2,1-6H3,(H,43,45)(H,44,51)(H,49,50)(H2,46,47,52).

What are the key properties of 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid?

3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid has a molecular weight of 828.94 g/mol, XLogP of 7.71, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid is sourced from PubChem (CID 121255589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).