4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide

C44H53N7O8S — CID 121255525

About 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide

4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide (PubChem CID 121255525) has the molecular formula C44H53N7O8S and a molecular weight of 840.02 g/mol. Its IUPAC name is 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide
• PubChem CID: 121255525
• Molecular Formula: C44H53N7O8S
• Molecular Weight: 840.02 g/mol
• Exact Mass: 839.37
• IUPAC Name: 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide
• SMILES: COc1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCCN1CCCOCC1
• InChI: InChI=1S/C44H53N7O8S/c1-44(2,3)29-25-35(49-60(6,54)55)41(57-5)37(26-29)51(43(45)53)36-15-16-38(33-12-8-7-11-32(33)36)59-31-17-19-46-40(28-31)48-30-13-14-34(39(27-30)56-4)42(52)47-18-9-20-50-21-10-23-58-24-22-50/h7-8,11-17,19,25-28,49H,9-10,18,20-24H2,1-6H3,(H2,45,53)(H,46,48)(H,47,52)
• InChIKey: SANGKIUULYZPHR-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 186.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.02
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
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-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide?

The IUPAC name of 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide (CID 121255525) is 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide.

What is the SMILES notation for 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide?

The canonical SMILES for 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide is COc1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCCN1CCCOCC1.

What is the InChIKey of 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide?

The InChIKey is SANGKIUULYZPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N7O8S/c1-44(2,3)29-25-35(49-60(6,54)55)41(57-5)37(26-29)51(43(45)53)36-15-16-38(33-12-8-7-11-32(33)36)59-31-17-19-46-40(28-31)48-30-13-14-34(39(27-30)56-4)42(52)47-18-9-20-50-21-10-23-58-24-22-50/h7-8,11-17,19,25-28,49H,9-10,18,20-24H2,1-6H3,(H2,45,53)(H,46,48)(H,47,52).

What are the key properties of 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide?

4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide has a molecular weight of 840.02 g/mol, XLogP of 7.52, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide is sourced from PubChem (CID 121255525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).