[1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C50H65ClN10O10S — CID 170335285

About [1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 170335285) has the molecular formula C50H65ClN10O10S and a molecular weight of 1033.65 g/mol. Its IUPAC name is [1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 170335285
• Molecular Formula: C50H65ClN10O10S
• Molecular Weight: 1033.65 g/mol
• Exact Mass: 1032.43
• IUPAC Name: [1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: CNc1nc(Nc2ccc(C(=O)N3CCN(CCOCCOCCOc4cccc(C(=O)c5csc(C6CCCN6C(=O)[C@@H](NC(=O)C(C)N(C)C(=O)O)C6CCCCC6)n5)c4)CC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C50H65ClN10O10S/c1-32(58(3)50(66)67)45(63)56-42(33-10-6-5-7-11-33)48(65)61-17-9-14-40(61)46-54-39(31-72-46)43(62)34-12-8-13-36(28-34)71-27-26-70-25-24-69-23-22-59-18-20-60(21-19-59)47(64)35-15-16-38(41(29-35)68-4)55-49-53-30-37(51)44(52-2)57-49/h8,12-13,15-16,28-33,40,42H,5-7,9-11,14,17-27H2,1-4H3,(H,56,63)(H,66,67)(H2,52,53,55,57)/t32?,40?,42-/m0/s1
• InChIKey: QCIATLYINOBZRC-ZOPIQTSMSA-N
• XLogP: 6.21
• TPSA: 230.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.65
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 170335285) is [1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is CNc1nc(Nc2ccc(C(=O)N3CCN(CCOCCOCCOc4cccc(C(=O)c5csc(C6CCCN6C(=O)[C@@H](NC(=O)C(C)N(C)C(=O)O)C6CCCCC6)n5)c4)CC3)cc2OC)ncc1Cl.

What is the InChIKey of [1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is QCIATLYINOBZRC-ZOPIQTSMSA-N. The full InChI is InChI=1S/C50H65ClN10O10S/c1-32(58(3)50(66)67)45(63)56-42(33-10-6-5-7-11-33)48(65)61-17-9-14-40(61)46-54-39(31-72-46)43(62)34-12-8-13-36(28-34)71-27-26-70-25-24-69-23-22-59-18-20-60(21-19-59)47(64)35-15-16-38(41(29-35)68-4)55-49-53-30-37(51)44(52-2)57-49/h8,12-13,15-16,28-33,40,42H,5-7,9-11,14,17-27H2,1-4H3,(H,56,63)(H,66,67)(H2,52,53,55,57)/t32?,40?,42-/m0/s1.

What are the key properties of [1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

[1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 1033.65 g/mol, XLogP of 6.21, 23 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(1S)-2-[2-[4-[3-[2-[2-[2-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 170335285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).