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

C47H59ClN10O8S — CID 170335126

About [1-[[(1S)-2-[2-[4-[3-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]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-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 170335126) has the molecular formula C47H59ClN10O8S and a molecular weight of 959.57 g/mol. Its IUPAC name is [1-[[(1S)-2-[2-[4-[3-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]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-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 170335126
• Molecular Formula: C47H59ClN10O8S
• Molecular Weight: 959.57 g/mol
• Exact Mass: 958.39
• IUPAC Name: [1-[[(1S)-2-[2-[4-[3-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]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(CCCOc4cccc(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/C47H59ClN10O8S/c1-29(55(3)47(63)64)42(60)53-39(30-11-6-5-7-12-30)45(62)58-19-9-15-37(58)43-51-36(28-67-43)40(59)31-13-8-14-33(25-31)66-24-10-18-56-20-22-57(23-21-56)44(61)32-16-17-35(38(26-32)65-4)52-46-50-27-34(48)41(49-2)54-46/h8,13-14,16-17,25-30,37,39H,5-7,9-12,15,18-24H2,1-4H3,(H,53,60)(H,63,64)(H2,49,50,52,54)/t29?,37?,39-/m0/s1
• InChIKey: LKCZRSZEZYOUDK-FNZMCXPDSA-N
• XLogP: 6.57
• TPSA: 211.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.57
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]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-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 170335126) is [1-[[(1S)-2-[2-[4-[3-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]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-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]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-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]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(CCCOc4cccc(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-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is LKCZRSZEZYOUDK-FNZMCXPDSA-N. The full InChI is InChI=1S/C47H59ClN10O8S/c1-29(55(3)47(63)64)42(60)53-39(30-11-6-5-7-12-30)45(62)58-19-9-15-37(58)43-51-36(28-67-43)40(59)31-13-8-14-33(25-31)66-24-10-18-56-20-22-57(23-21-56)44(61)32-16-17-35(38(26-32)65-4)52-46-50-27-34(48)41(49-2)54-46/h8,13-14,16-17,25-30,37,39H,5-7,9-12,15,18-24H2,1-4H3,(H,53,60)(H,63,64)(H2,49,50,52,54)/t29?,37?,39-/m0/s1.

What are the key properties of [1-[[(1S)-2-[2-[4-[3-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]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-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]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 959.57 g/mol, XLogP of 6.57, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(1S)-2-[2-[4-[3-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]propoxy]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 170335126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).