(4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C51H61ClN8O6S — CID 161439424

About (4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 161439424) has the molecular formula C51H61ClN8O6S and a molecular weight of 949.62 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 161439424
• Molecular Formula: C51H61ClN8O6S
• Molecular Weight: 949.62 g/mol
• Exact Mass: 948.41
• IUPAC Name: (4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCc2ccc(C(=O)N[C@@H](C)Cn3ccc(-c4ccc(C#N)c(Cl)c4)n3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H61ClN8O6S/c1-32(28-59-23-22-43(58-59)39-20-21-40(27-53)42(52)25-39)55-48(63)38-14-12-35(13-15-38)11-9-7-8-10-24-66-30-45(62)57-47(51(4,5)6)50(65)60-29-41(61)26-44(60)49(64)56-33(2)36-16-18-37(19-17-36)46-34(3)54-31-67-46/h12-23,25,31-33,41,44,47,61H,7-11,24,26,28-30H2,1-6H3,(H,55,63)(H,56,64)(H,57,62)/t32-,33-,41+,44?,47+/m0/s1
• InChIKey: VZBPYBXYKYMRBL-MSADSCPMSA-N
• XLogP: 7.82
• TPSA: 191.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.62
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
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 (4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 161439424) is (4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCc2ccc(C(=O)N[C@@H](C)Cn3ccc(-c4ccc(C#N)c(Cl)c4)n3)cc2)C(C)(C)C)cc1.

What is the InChIKey of (4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is VZBPYBXYKYMRBL-MSADSCPMSA-N. The full InChI is InChI=1S/C51H61ClN8O6S/c1-32(28-59-23-22-43(58-59)39-20-21-40(27-53)42(52)25-39)55-48(63)38-14-12-35(13-15-38)11-9-7-8-10-24-66-30-45(62)57-47(51(4,5)6)50(65)60-29-41(61)26-44(60)49(64)56-33(2)36-16-18-37(19-17-36)46-34(3)54-31-67-46/h12-23,25,31-33,41,44,47,61H,7-11,24,26,28-30H2,1-6H3,(H,55,63)(H,56,64)(H,57,62)/t32-,33-,41+,44?,47+/m0/s1.

What are the key properties of (4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 949.62 g/mol, XLogP of 7.82, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S)-2-[[2-[6-[4-[[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]carbamoyl]phenyl]hexoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 161439424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).