N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide

C53H63N7O9S — CID 166064284

About N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide

N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide (PubChem CID 166064284) has the molecular formula C53H63N7O9S and a molecular weight of 974.19 g/mol. Its IUPAC name is N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide
• PubChem CID: 166064284
• Molecular Formula: C53H63N7O9S
• Molecular Weight: 974.19 g/mol
• Exact Mass: 973.44
• IUPAC Name: N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide
• SMILES: COc1cnc(C(=O)NCc2cccc(CC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2)cc1/C=C/Cc1ccccc1
• InChI: InChI=1S/C53H63N7O9S/c1-35-48(70-34-58-35)40-19-17-37(18-20-40)29-57-51(65)44-28-42(61)32-60(44)52(66)49(53(2,3)4)59-47(63)33-69-24-23-68-22-21-54-46(62)26-38-14-9-15-39(25-38)30-56-50(64)43-27-41(45(67-5)31-55-43)16-10-13-36-11-7-6-8-12-36/h6-12,14-20,25,27,31,34,42,44,49,61H,13,21-24,26,28-30,32-33H2,1-5H3,(H,54,62)(H,56,64)(H,57,65)(H,59,63)/b16-10+/t42-,44+,49-/m1/s1
• InChIKey: WIWFDTLVYQBJNP-OBNUPDQMSA-N
• XLogP: 5.21
• TPSA: 210.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.19
LogP ≤ 5	5.21
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 N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide?

The IUPAC name of N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide (CID 166064284) is N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide?

The canonical SMILES for N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide is COc1cnc(C(=O)NCc2cccc(CC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2)cc1/C=C/Cc1ccccc1.

What is the InChIKey of N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide?

The InChIKey is WIWFDTLVYQBJNP-OBNUPDQMSA-N. The full InChI is InChI=1S/C53H63N7O9S/c1-35-48(70-34-58-35)40-19-17-37(18-20-40)29-57-51(65)44-28-42(61)32-60(44)52(66)49(53(2,3)4)59-47(63)33-69-24-23-68-22-21-54-46(62)26-38-14-9-15-39(25-38)30-56-50(64)43-27-41(45(67-5)31-55-43)16-10-13-36-11-7-6-8-12-36/h6-12,14-20,25,27,31,34,42,44,49,61H,13,21-24,26,28-30,32-33H2,1-5H3,(H,54,62)(H,56,64)(H,57,65)(H,59,63)/b16-10+/t42-,44+,49-/m1/s1.

What are the key properties of N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide?

N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide has a molecular weight of 974.19 g/mol, XLogP of 5.21, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[2-[2-[2-[[(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]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-3-phenylprop-1-enyl]pyridine-2-carboxamide is sourced from PubChem (CID 166064284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).