N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide

C54H65N7O6S — CID 140836778

About N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide

N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide (PubChem CID 140836778) has the molecular formula C54H65N7O6S and a molecular weight of 940.22 g/mol. Its IUPAC name is N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
• PubChem CID: 140836778
• Molecular Formula: C54H65N7O6S
• Molecular Weight: 940.22 g/mol
• Exact Mass: 939.47
• IUPAC Name: N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
• SMILES: CC/C(=C(\c1ccccc1)c1ccc(NCCN(C)C(=O)CCNC(=O)CCC(=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/C54H65N7O6S/c1-7-44(38-14-10-8-11-15-38)49(39-16-12-9-13-17-39)40-22-24-42(25-23-40)55-30-31-60(6)48(65)28-29-56-46(63)26-27-47(64)59-51(54(3,4)5)53(67)61-34-43(62)32-45(61)52(66)57-33-37-18-20-41(21-19-37)50-36(2)58-35-68-50/h8-25,35,43,45,51,55,62H,7,26-34H2,1-6H3,(H,56,63)(H,57,66)(H,59,64)/b49-44-/t43-,45+,51-/m1/s1
• InChIKey: QRWOHYWGQYNPSR-NHPKUHBESA-N
• XLogP: 7.45
• TPSA: 173.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.22
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The IUPAC name of N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide (CID 140836778) is N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide.

What is the SMILES notation for N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The canonical SMILES for N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide is CC/C(=C(\c1ccccc1)c1ccc(NCCN(C)C(=O)CCNC(=O)CCC(=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 N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The InChIKey is QRWOHYWGQYNPSR-NHPKUHBESA-N. The full InChI is InChI=1S/C54H65N7O6S/c1-7-44(38-14-10-8-11-15-38)49(39-16-12-9-13-17-39)40-22-24-42(25-23-40)55-30-31-60(6)48(65)28-29-56-46(63)26-27-47(64)59-51(54(3,4)5)53(67)61-34-43(62)32-45(61)52(66)57-33-37-18-20-41(21-19-37)50-36(2)58-35-68-50/h8-25,35,43,45,51,55,62H,7,26-34H2,1-6H3,(H,56,63)(H,57,66)(H,59,64)/b49-44-/t43-,45+,51-/m1/s1.

What are the key properties of N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide has a molecular weight of 940.22 g/mol, XLogP of 7.45, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]ethyl-methylamino]-3-oxopropyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 140836778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).