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

C42H47N7O10S — CID 121255402

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

4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 121255402) has the molecular formula C42H47N7O10S and a molecular weight of 841.94 g/mol. Its IUPAC name is 4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethylamino]-4-oxobutanoic acid
• PubChem CID: 121255402
• Molecular Formula: C42H47N7O10S
• Molecular Weight: 841.94 g/mol
• Exact Mass: 841.31
• IUPAC Name: 4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethylamino]-4-oxobutanoic acid
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCNC(=O)CCC(=O)O
• InChI: InChI=1S/C42H47N7O10S/c1-42(2,3)25-21-32(39(58-5)33(22-25)49-60(6,55)56)48-41(54)47-31-13-14-34(29-10-8-7-9-28(29)31)59-27-17-18-43-36(24-27)46-26-11-12-30(35(23-26)57-4)40(53)45-20-19-44-37(50)15-16-38(51)52/h7-14,17-18,21-24,49H,15-16,19-20H2,1-6H3,(H,43,46)(H,44,50)(H,45,53)(H,51,52)(H2,47,48,54)
• InChIKey: RARXTBBMSKQSOY-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 235.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	841.94
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	7
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 4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethylamino]-4-oxobutanoic acid (CID 121255402) is 4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethylamino]-4-oxobutanoic acid.

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

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

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

The InChIKey is RARXTBBMSKQSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N7O10S/c1-42(2,3)25-21-32(39(58-5)33(22-25)49-60(6,55)56)48-41(54)47-31-13-14-34(29-10-8-7-9-28(29)31)59-27-17-18-43-36(24-27)46-26-11-12-30(35(23-26)57-4)40(53)45-20-19-44-37(50)15-16-38(51)52/h7-14,17-18,21-24,49H,15-16,19-20H2,1-6H3,(H,43,46)(H,44,50)(H,45,53)(H,51,52)(H2,47,48,54).

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

4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 841.94 g/mol, XLogP of 6.81, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 121255402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).