4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide

C44H54N8O6S — CID 141485536

About 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide

4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide (PubChem CID 141485536) has the molecular formula C44H54N8O6S and a molecular weight of 823.03 g/mol. Its IUPAC name is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide
• PubChem CID: 141485536
• Molecular Formula: C44H54N8O6S
• Molecular Weight: 823.03 g/mol
• Exact Mass: 822.39
• IUPAC Name: 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCCN(C)CC1
• InChI: InChI=1S/C44H54N8O6S/c1-44(2,3)29-25-36(41(57-6)37(26-29)50-59(7)55)49-43(54)48-35-15-16-38(33-12-9-8-11-32(33)35)58-31-17-18-45-40(28-31)47-30-13-14-34(39(27-30)56-5)42(53)46-19-22-52-21-10-20-51(4)23-24-52/h8-9,11-18,25-28,50H,10,19-24H2,1-7H3,(H,45,47)(H,46,53)(H2,48,49,54)
• InChIKey: DNLAQEDKJUTTMI-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 158.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.03
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide?

The IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide (CID 141485536) is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide.

What is the SMILES notation for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide?

The canonical SMILES for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCCN(C)CC1.

What is the InChIKey of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide?

The InChIKey is DNLAQEDKJUTTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N8O6S/c1-44(2,3)29-25-36(41(57-6)37(26-29)50-59(7)55)49-43(54)48-35-15-16-38(33-12-9-8-11-32(33)35)58-31-17-18-45-40(28-31)47-30-13-14-34(39(27-30)56-5)42(53)46-19-22-52-21-10-20-51(4)23-24-52/h8-9,11-18,25-28,50H,10,19-24H2,1-7H3,(H,45,47)(H,46,53)(H2,48,49,54).

What are the key properties of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide?

4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide has a molecular weight of 823.03 g/mol, XLogP of 7.80, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide is sourced from PubChem (CID 141485536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).