[(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate

C56H72ClN7O8S — CID 146398160

About [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate

[(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate (PubChem CID 146398160) has the molecular formula C56H72ClN7O8S and a molecular weight of 1038.75 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
• PubChem CID: 146398160
• Molecular Formula: C56H72ClN7O8S
• Molecular Weight: 1038.75 g/mol
• Exact Mass: 1037.49
• IUPAC Name: [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(=O)C(C)C)CN2C(=O)[C@@H](NC(=O)COCCCCCNc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H72ClN7O8S/c1-33(2)51(69)71-42-28-44(49(67)61-34(3)36-15-17-37(18-16-36)46-35(4)60-32-73-46)64(30-42)50(68)47(54(5,6)7)62-45(65)31-70-26-14-12-13-25-59-40-22-19-38(20-23-40)48(66)63-52-55(8,9)53(56(52,10)11)72-41-24-21-39(29-58)43(57)27-41/h15-24,27,32-34,42,44,47,52-53,59H,12-14,25-26,28,30-31H2,1-11H3,(H,61,67)(H,62,65)(H,63,66)/t34-,42+,44-,47+,52?,53?/m0/s1
• InChIKey: NBGKKVGSLHYWAI-QVHMBJLJSA-N
• XLogP: 9.43
• TPSA: 201.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.75
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate (CID 146398160) is [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(=O)C(C)C)CN2C(=O)[C@@H](NC(=O)COCCCCCNc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate?

The InChIKey is NBGKKVGSLHYWAI-QVHMBJLJSA-N. The full InChI is InChI=1S/C56H72ClN7O8S/c1-33(2)51(69)71-42-28-44(49(67)61-34(3)36-15-17-37(18-16-36)46-35(4)60-32-73-46)64(30-42)50(68)47(54(5,6)7)62-45(65)31-70-26-14-12-13-25-59-40-22-19-38(20-23-40)48(66)63-52-55(8,9)53(56(52,10)11)72-41-24-21-39(29-58)43(57)27-41/h15-24,27,32-34,42,44,47,52-53,59H,12-14,25-26,28,30-31H2,1-11H3,(H,61,67)(H,62,65)(H,63,66)/t34-,42+,44-,47+,52?,53?/m0/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate?

[(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate has a molecular weight of 1038.75 g/mol, XLogP of 9.43, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate is sourced from PubChem (CID 146398160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).