(E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide

C39H53N5O7S — CID 11018063

About (E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide

(E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide (PubChem CID 11018063) has the molecular formula C39H53N5O7S and a molecular weight of 735.95 g/mol. Its IUPAC name is (E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide.

Molecular Properties

• Compound Name: (E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide
• PubChem CID: 11018063
• Molecular Formula: C39H53N5O7S
• Molecular Weight: 735.95 g/mol
• Exact Mass: 735.37
• IUPAC Name: (E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide
• SMILES: CC/C(=C\C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](C)c1nccs1)C(C)C)OC
• InChI: InChI=1S/C39H53N5O7S/c1-11-29(49-8)24-34(45)42(5)33(23-28-14-18-31(51-10)19-15-28)38(47)44(7)35(25(2)3)39(48)43(6)32(22-27-12-16-30(50-9)17-13-27)36(46)41-26(4)37-40-20-21-52-37/h12-21,24-26,32-33,35H,11,22-23H2,1-10H3,(H,41,46)/b29-24+/t26-,32-,33-,35-/m0/s1
• InChIKey: BFEYGASJARPMCI-FRVJNIFGSA-N
• XLogP: 4.90
• TPSA: 130.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.95
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide?

The IUPAC name of (E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide (CID 11018063) is (E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide.

What is the SMILES notation for (E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide?

The canonical SMILES for (E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide is CC/C(=C\C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](C)c1nccs1)C(C)C)OC.

What is the InChIKey of (E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide?

The InChIKey is BFEYGASJARPMCI-FRVJNIFGSA-N. The full InChI is InChI=1S/C39H53N5O7S/c1-11-29(49-8)24-34(45)42(5)33(23-28-14-18-31(51-10)19-15-28)38(47)44(7)35(25(2)3)39(48)43(6)32(22-27-12-16-30(50-9)17-13-27)36(46)41-26(4)37-40-20-21-52-37/h12-21,24-26,32-33,35H,11,22-23H2,1-10H3,(H,41,46)/b29-24+/t26-,32-,33-,35-/m0/s1.

What are the key properties of (E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide?

(E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide has a molecular weight of 735.95 g/mol, XLogP of 4.90, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide is sourced from PubChem (CID 11018063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).