(2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C50H63ClN8O7 — CID 158891528

About (2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 158891528) has the molecular formula C50H63ClN8O7 and a molecular weight of 923.56 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 158891528
• Molecular Formula: C50H63ClN8O7
• Molecular Weight: 923.56 g/mol
• Exact Mass: 922.45
• IUPAC Name: (2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1(C)C(NC(=O)c2ccc(NCCCCCOCC(=O)C[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4ncn[nH]4)cc3)C(C)(C)C)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C50H63ClN8O7/c1-48(2,3)39(45(64)59-28-36(60)24-41(59)44(63)54-27-31-11-13-32(14-12-31)42-55-30-56-58-42)23-37(61)29-65-22-10-8-9-21-53-35-18-15-33(16-19-35)43(62)57-46-49(4,5)47(50(46,6)7)66-38-20-17-34(26-52)40(51)25-38/h11-20,25,30,36,39,41,46-47,53,60H,8-10,21-24,27-29H2,1-7H3,(H,54,63)(H,57,62)(H,55,56,58)/t36-,39-,41+,46?,47?/m1/s1
• InChIKey: JEHKVJQSUCMOIV-RUURVHKISA-N
• XLogP: 7.11
• TPSA: 211.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.56
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 158891528) is (2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC1(C)C(NC(=O)c2ccc(NCCCCCOCC(=O)C[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4ncn[nH]4)cc3)C(C)(C)C)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is JEHKVJQSUCMOIV-RUURVHKISA-N. The full InChI is InChI=1S/C50H63ClN8O7/c1-48(2,3)39(45(64)59-28-36(60)24-41(59)44(63)54-27-31-11-13-32(14-12-31)42-55-30-56-58-42)23-37(61)29-65-22-10-8-9-21-53-35-18-15-33(16-19-35)43(62)57-46-49(4,5)47(50(46,6)7)66-38-20-17-34(26-52)40(51)25-38/h11-20,25,30,36,39,41,46-47,53,60H,8-10,21-24,27-29H2,1-7H3,(H,54,63)(H,57,62)(H,55,56,58)/t36-,39-,41+,46?,47?/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 923.56 g/mol, XLogP of 7.11, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-tert-butyl-5-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158891528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).