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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide

C53H63N5O7S — CID 134184072

About 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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide

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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide (PubChem CID 134184072) has the molecular formula C53H63N5O7S and a molecular weight of 914.18 g/mol. Its IUPAC name is 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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide.

Molecular Properties

• Compound Name: 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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide
• PubChem CID: 134184072
• Molecular Formula: C53H63N5O7S
• Molecular Weight: 914.18 g/mol
• Exact Mass: 913.44
• IUPAC Name: 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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC(=O)C(C)CC(C)C(=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/C53H63N5O7S/c1-8-44(37-12-10-9-11-13-37)46(38-18-22-41(59)23-19-38)39-20-24-43(25-21-39)65-27-26-54-49(61)33(2)28-34(3)50(62)57-48(53(5,6)7)52(64)58-31-42(60)29-45(58)51(63)55-30-36-14-16-40(17-15-36)47-35(4)56-32-66-47/h9-25,32-34,42,45,48,59-60H,8,26-31H2,1-7H3,(H,54,61)(H,55,63)(H,57,62)/b46-44-/t33?,34?,42-,45+,48-/m1/s1
• InChIKey: CXNPJCIKXUNMOJ-WEVZSPFXSA-N
• XLogP: 8.16
• TPSA: 170.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.18
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	5
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 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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide?

The IUPAC name of 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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide (CID 134184072) is 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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide.

What is the SMILES notation for 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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide?

The canonical SMILES for 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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC(=O)C(C)CC(C)C(=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-[(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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide?

The InChIKey is CXNPJCIKXUNMOJ-WEVZSPFXSA-N. The full InChI is InChI=1S/C53H63N5O7S/c1-8-44(37-12-10-9-11-13-37)46(38-18-22-41(59)23-19-38)39-20-24-43(25-21-39)65-27-26-54-49(61)33(2)28-34(3)50(62)57-48(53(5,6)7)52(64)58-31-42(60)29-45(58)51(63)55-30-36-14-16-40(17-15-36)47-35(4)56-32-66-47/h9-25,32-34,42,45,48,59-60H,8,26-31H2,1-7H3,(H,54,61)(H,55,63)(H,57,62)/b46-44-/t33?,34?,42-,45+,48-/m1/s1.

What are the key properties of 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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide?

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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide has a molecular weight of 914.18 g/mol, XLogP of 8.16, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,4-dimethylpentanediamide is sourced from PubChem (CID 134184072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).