(2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C54H66N6O6S — CID 140836791

About (2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 140836791) has the molecular formula C54H66N6O6S and a molecular weight of 927.22 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 140836791
• Molecular Formula: C54H66N6O6S
• Molecular Weight: 927.22 g/mol
• Exact Mass: 926.48
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC/C(=C(\c1ccccc1)c1ccc(NCCN(C)C(=O)CCOCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)c1ccccc1
• InChI: InChI=1S/C54H66N6O6S/c1-7-45(39-15-10-8-11-16-39)49(40-17-12-9-13-18-40)41-24-26-43(27-25-41)55-29-30-59(6)48(63)28-32-66-31-14-19-47(62)58-51(54(3,4)5)53(65)60-35-44(61)33-46(60)52(64)56-34-38-20-22-42(23-21-38)50-37(2)57-36-67-50/h8-13,15-18,20-27,36,44,46,51,55,61H,7,14,19,28-35H2,1-6H3,(H,56,64)(H,58,62)/b49-45-/t44-,46+,51-/m1/s1
• InChIKey: UPEWEQRLWDYDQZ-LBJZGNPPSA-N
• XLogP: 8.35
• TPSA: 153.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.22
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 140836791) is (2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC/C(=C(\c1ccccc1)c1ccc(NCCN(C)C(=O)CCOCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)c1ccccc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UPEWEQRLWDYDQZ-LBJZGNPPSA-N. The full InChI is InChI=1S/C54H66N6O6S/c1-7-45(39-15-10-8-11-16-39)49(40-17-12-9-13-18-40)41-24-26-43(27-25-41)55-29-30-59(6)48(63)28-32-66-31-14-19-47(62)58-51(54(3,4)5)53(65)60-35-44(61)33-46(60)52(64)56-34-38-20-22-42(23-21-38)50-37(2)57-36-67-50/h8-13,15-18,20-27,36,44,46,51,55,61H,7,14,19,28-35H2,1-6H3,(H,56,64)(H,58,62)/b49-45-/t44-,46+,51-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 927.22 g/mol, XLogP of 8.35, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140836791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).