(2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(triazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H62ClN9O7 — CID 122433440

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

(2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(triazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122433440) has the molecular formula C49H62ClN9O7 and a molecular weight of 924.54 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(triazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(triazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122433440
• Molecular Formula: C49H62ClN9O7
• Molecular Weight: 924.54 g/mol
• Exact Mass: 923.45
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(triazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1(C)C(NC(=O)c2ccc(NCCCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-n4nccn4)cc3)C(C)(C)C)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C49H62ClN9O7/c1-47(2,3)41(44(64)58-29-36(60)25-39(58)43(63)53-28-31-11-18-35(19-12-31)59-54-22-23-55-59)56-40(61)30-65-24-10-8-9-21-52-34-16-13-32(14-17-34)42(62)57-45-48(4,5)46(49(45,6)7)66-37-20-15-33(27-51)38(50)26-37/h11-20,22-23,26,36,39,41,45-46,52,60H,8-10,21,24-25,28-30H2,1-7H3,(H,53,63)(H,56,61)(H,57,62)/t36-,39+,41-,45?,46?/m1/s1
• InChIKey: MOUSVZHJUHJYHS-SZLDMOHQSA-N
• XLogP: 5.81
• TPSA: 212.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	5
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 (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(triazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(triazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122433440) is (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(triazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(triazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC1(C)C(NC(=O)c2ccc(NCCCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-n4nccn4)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-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(triazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MOUSVZHJUHJYHS-SZLDMOHQSA-N. The full InChI is InChI=1S/C49H62ClN9O7/c1-47(2,3)41(44(64)58-29-36(60)25-39(58)43(63)53-28-31-11-18-35(19-12-31)59-54-22-23-55-59)56-40(61)30-65-24-10-8-9-21-52-34-16-13-32(14-17-34)42(62)57-45-48(4,5)46(49(45,6)7)66-37-20-15-33(27-51)38(50)26-37/h11-20,22-23,26,36,39,41,45-46,52,60H,8-10,21,24-25,28-30H2,1-7H3,(H,53,63)(H,56,61)(H,57,62)/t36-,39+,41-,45?,46?/m1/s1.

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

(2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(triazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 924.54 g/mol, XLogP of 5.81, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(triazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122433440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).