4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid

C124H169Cl2N19O21S2 — CID 159882924

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 159882924) has the molecular formula C124H169Cl2N19O21S2 and a molecular weight of 2396.87 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 159882924
• Molecular Formula: C124H169Cl2N19O21S2
• Molecular Weight: 2396.87 g/mol
• Exact Mass: 2394.16
• IUPAC Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.Cc1ncsc1-c1ccc(CCC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCOCCOCCOCCC(=O)N2CCN(CC[C@H](NC(=O)C3(N)CCN(c4ncnc5[nH]ccc45)CC3)c3ccc(Cl)cc3)CC2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCOCCOCCOCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C59H79ClN10O9S.C34H48N2O9S.C31H42ClN7O3/c1-40-53(80-39-65-40)43-8-5-41(6-9-43)7-14-51(73)50-36-46(72)37-70(50)56(75)48(58(2,3)4)35-45(71)17-29-77-31-33-79-34-32-78-30-18-52(74)68-27-25-67(26-28-68)22-16-49(42-10-12-44(60)13-11-42)66-57(76)59(61)19-23-69(24-20-59)55-47-15-21-62-54(47)63-38-64-55;1-23-32(46-22-35-23)25-8-5-24(6-9-25)7-10-30(39)29-20-27(38)21-36(29)33(42)28(34(2,3)4)19-26(37)11-13-43-15-17-45-18-16-44-14-12-31(40)41;1-30(2,3)42-29(41)37-31(13-19-39(20-14-31)27-24-11-15-33-26(24)34-21-35-27)28(40)36-25(22-7-9-23(32)10-8-22)12-18-38-16-5-4-6-17-38/h5-6,8-13,15,21,38-39,46,48-50,72H,7,14,16-20,22-37,61H2,1-4H3,(H,66,76)(H,62,63,64);5-6,8-9,22,27-29,38H,7,10-21H2,1-4H3,(H,40,41);7-11,15,21,25H,4-6,12-14,16-20H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35)/t46-,48-,49+,50?;27-,28-,29+;25-/m110/s1
• InChIKey: NTTIOUWJUFZVHT-JNJFTVLSSA-N
• XLogP: 15.67
• TPSA: 506.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 55
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2396.87
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

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-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid (CID 159882924) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.Cc1ncsc1-c1ccc(CCC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCOCCOCCOCCC(=O)N2CCN(CC[C@H](NC(=O)C3(N)CCN(c4ncnc5[nH]ccc45)CC3)c3ccc(Cl)cc3)CC2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCOCCOCCOCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is NTTIOUWJUFZVHT-JNJFTVLSSA-N. The full InChI is InChI=1S/C59H79ClN10O9S.C34H48N2O9S.C31H42ClN7O3/c1-40-53(80-39-65-40)43-8-5-41(6-9-43)7-14-51(73)50-36-46(72)37-70(50)56(75)48(58(2,3)4)35-45(71)17-29-77-31-33-79-34-32-78-30-18-52(74)68-27-25-67(26-28-68)22-16-49(42-10-12-44(60)13-11-42)66-57(76)59(61)19-23-69(24-20-59)55-47-15-21-62-54(47)63-38-64-55;1-23-32(46-22-35-23)25-8-5-24(6-9-25)7-10-30(39)29-20-27(38)21-36(29)33(42)28(34(2,3)4)19-26(37)11-13-43-15-17-45-18-16-44-14-12-31(40)41;1-30(2,3)42-29(41)37-31(13-19-39(20-14-31)27-24-11-15-33-26(24)34-21-35-27)28(40)36-25(22-7-9-23(32)10-8-22)12-18-38-16-5-4-6-17-38/h5-6,8-13,15,21,38-39,46,48-50,72H,7,14,16-20,22-37,61H2,1-4H3,(H,66,76)(H,62,63,64);5-6,8-9,22,27-29,38H,7,10-21H2,1-4H3,(H,40,41);7-11,15,21,25H,4-6,12-14,16-20H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35)/t46-,48-,49+,50?;27-,28-,29+;25-/m110/s1.

What are the key properties of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid?

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 2396.87 g/mol, XLogP of 15.67, 55 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[(5S)-5-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;3-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 159882924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).