(2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4-oxobutoxy]propanoylamino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C53H63N5O7S — CID 140836798

About (2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4-oxobutoxy]propanoylamino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4-oxobutoxy]propanoylamino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 140836798) has the molecular formula C53H63N5O7S and a molecular weight of 914.18 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4-oxobutoxy]propanoylamino]-3-methylbutanoyl]-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-[3-[4-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4-oxobutoxy]propanoylamino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 140836798
• Molecular Formula: C53H63N5O7S
• Molecular Weight: 914.18 g/mol
• Exact Mass: 913.44
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4-oxobutoxy]propanoylamino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)cc1)c1ccccc1
• InChI: InChI=1S/C53H63N5O7S/c1-6-45(39-14-9-7-10-15-39)49(40-16-11-8-12-17-40)41-23-25-44(26-24-41)65-31-28-57(5)48(61)18-13-29-64-30-27-47(60)56-50(36(2)3)53(63)58-34-43(59)32-46(58)52(62)54-33-38-19-21-42(22-20-38)51-37(4)55-35-66-51/h7-12,14-17,19-26,35-36,43,46,50,59H,6,13,18,27-34H2,1-5H3,(H,54,62)(H,56,60)/b49-45-/t43-,46+,50+/m1/s1
• InChIKey: HINRBJFADMFPND-USZSRELVSA-N
• XLogP: 7.93
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.18
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
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-[3-[4-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4-oxobutoxy]propanoylamino]-3-methylbutanoyl]-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-[3-[4-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4-oxobutoxy]propanoylamino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 140836798) is (2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4-oxobutoxy]propanoylamino]-3-methylbutanoyl]-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-[3-[4-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4-oxobutoxy]propanoylamino]-3-methylbutanoyl]-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-[3-[4-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4-oxobutoxy]propanoylamino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)cc1)c1ccccc1.

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

The InChIKey is HINRBJFADMFPND-USZSRELVSA-N. The full InChI is InChI=1S/C53H63N5O7S/c1-6-45(39-14-9-7-10-15-39)49(40-16-11-8-12-17-40)41-23-25-44(26-24-41)65-31-28-57(5)48(61)18-13-29-64-30-27-47(60)56-50(36(2)3)53(63)58-34-43(59)32-46(58)52(62)54-33-38-19-21-42(22-20-38)51-37(4)55-35-66-51/h7-12,14-17,19-26,35-36,43,46,50,59H,6,13,18,27-34H2,1-5H3,(H,54,62)(H,56,60)/b49-45-/t43-,46+,50+/m1/s1.

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

(2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4-oxobutoxy]propanoylamino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 914.18 g/mol, XLogP of 7.93, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[4-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-4-oxobutoxy]propanoylamino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140836798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).