[1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C56H72ClF2N13O10S — CID 146319002

About [1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 146319002) has the molecular formula C56H72ClF2N13O10S and a molecular weight of 1192.79 g/mol. Its IUPAC name is [1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 146319002
• Molecular Formula: C56H72ClF2N13O10S
• Molecular Weight: 1192.79 g/mol
• Exact Mass: 1191.49
• IUPAC Name: [1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCNC(=O)c3c(C(=O)N4CCN(C(=O)C(NC(=O)C(C)N(C)C(=O)O)C5CCCCC5)CC4)n(C)c4cc(F)c(F)cc34)CC2)n1
• InChI: InChI=1S/C56H72ClF2N13O10S/c1-34-10-9-13-39(57)47(34)65-51(74)43-33-61-55(83-43)64-44-32-45(63-36(3)62-44)70-17-15-69(16-18-70)23-25-81-27-29-82-28-26-80-24-14-60-52(75)46-38-30-40(58)41(59)31-42(38)68(5)49(46)54(77)72-21-19-71(20-22-72)53(76)48(37-11-7-6-8-12-37)66-50(73)35(2)67(4)56(78)79/h9-10,13,30-33,35,37,48H,6-8,11-12,14-29H2,1-5H3,(H,60,75)(H,65,74)(H,66,73)(H,78,79)(H,61,62,63,64)
• InChIKey: CJUQMLCJTZAZCI-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 258.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.79
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 146319002) is [1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCNC(=O)c3c(C(=O)N4CCN(C(=O)C(NC(=O)C(C)N(C)C(=O)O)C5CCCCC5)CC4)n(C)c4cc(F)c(F)cc34)CC2)n1.

What is the InChIKey of [1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is CJUQMLCJTZAZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72ClF2N13O10S/c1-34-10-9-13-39(57)47(34)65-51(74)43-33-61-55(83-43)64-44-32-45(63-36(3)62-44)70-17-15-69(16-18-70)23-25-81-27-29-82-28-26-80-24-14-60-52(75)46-38-30-40(58)41(59)31-42(38)68(5)49(46)54(77)72-21-19-71(20-22-72)53(76)48(37-11-7-6-8-12-37)66-50(73)35(2)67(4)56(78)79/h9-10,13,30-33,35,37,48H,6-8,11-12,14-29H2,1-5H3,(H,60,75)(H,65,74)(H,66,73)(H,78,79)(H,61,62,63,64).

What are the key properties of [1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

[1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 1192.79 g/mol, XLogP of 5.92, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[4-[3-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5,6-difluoro-1-methylindole-2-carbonyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 146319002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).