4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C57H75ClN10O9S — CID 159847296

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 159847296) has the molecular formula C57H75ClN10O9S and a molecular weight of 1111.81 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• PubChem CID: 159847296
• Molecular Formula: C57H75ClN10O9S
• Molecular Weight: 1111.81 g/mol
• Exact Mass: 1110.51
• IUPAC Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)COCCOCCOCC(=O)N2CCN(CC[C@H](NC(=O)C3(N)CCN(c4ncnc5[nH]ccc45)CC3)c3ccc(Cl)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H75ClN10O9S/c1-38-51(78-37-63-38)41-8-5-39(6-9-41)7-14-49(71)48-32-43(69)33-68(48)54(73)46(56(2,3)4)31-44(70)34-76-29-27-75-28-30-77-35-50(72)66-25-23-65(24-26-66)20-16-47(40-10-12-42(58)13-11-40)64-55(74)57(59)17-21-67(22-18-57)53-45-15-19-60-52(45)61-36-62-53/h5-6,8-13,15,19,36-37,43,46-48,69H,7,14,16-18,20-35,59H2,1-4H3,(H,64,74)(H,60,61,62)/t43-,46-,47+,48+/m1/s1
• InChIKey: NPLXESHDYBQIAV-AUNUKOIJSA-N
• XLogP: 5.57
• TPSA: 238.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.81
LogP ≤ 5	5.57
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 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 159847296) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

What is the SMILES notation for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The canonical SMILES for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)COCCOCCOCC(=O)N2CCN(CC[C@H](NC(=O)C3(N)CCN(c4ncnc5[nH]ccc45)CC3)c3ccc(Cl)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The InChIKey is NPLXESHDYBQIAV-AUNUKOIJSA-N. The full InChI is InChI=1S/C57H75ClN10O9S/c1-38-51(78-37-63-38)41-8-5-39(6-9-41)7-14-49(71)48-32-43(69)33-68(48)54(73)46(56(2,3)4)31-44(70)34-76-29-27-75-28-30-77-35-50(72)66-25-23-65(24-26-66)20-16-47(40-10-12-42(58)13-11-40)64-55(74)57(59)17-21-67(22-18-57)53-45-15-19-60-52(45)61-36-62-53/h5-6,8-13,15,19,36-37,43,46-48,69H,7,14,16-18,20-35,59H2,1-4H3,(H,64,74)(H,60,61,62)/t43-,46-,47+,48+/m1/s1.

What are the key properties of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 1111.81 g/mol, XLogP of 5.57, 25 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 159847296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).