methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate

C40H65N5O8 — CID 148518911

About methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate

methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate (PubChem CID 148518911) has the molecular formula C40H65N5O8 and a molecular weight of 743.99 g/mol. Its IUPAC name is methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate
• PubChem CID: 148518911
• Molecular Formula: C40H65N5O8
• Molecular Weight: 743.99 g/mol
• Exact Mass: 743.48
• IUPAC Name: methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate
• SMILES: C=C(C)[C@H](NC)C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccc1C(=O)OC)OC)C(C)C
• InChI: InChI=1S/C40H65N5O8/c1-13-26(6)35(44(9)39(49)34(25(4)5)43-38(48)33(41-8)24(2)3)31(51-10)23-32(46)45-22-16-19-30(45)36(52-11)27(7)37(47)42-21-20-28-17-14-15-18-29(28)40(50)53-12/h14-15,17-18,25-27,30-31,33-36,41H,2,13,16,19-23H2,1,3-12H3,(H,42,47)(H,43,48)/t26?,27-,30+,31-,33+,34+,35+,36-/m1/s1
• InChIKey: MNZXRDJPICYDJQ-PEKVNIGGSA-N
• XLogP: 3.36
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.99
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate?

The IUPAC name of methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate (CID 148518911) is methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate.

What is the SMILES notation for methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate?

The canonical SMILES for methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate is C=C(C)[C@H](NC)C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccc1C(=O)OC)OC)C(C)C.

What is the InChIKey of methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate?

The InChIKey is MNZXRDJPICYDJQ-PEKVNIGGSA-N. The full InChI is InChI=1S/C40H65N5O8/c1-13-26(6)35(44(9)39(49)34(25(4)5)43-38(48)33(41-8)24(2)3)31(51-10)23-32(46)45-22-16-19-30(45)36(52-11)27(7)37(47)42-21-20-28-17-14-15-18-29(28)40(50)53-12/h14-15,17-18,25-27,30-31,33-36,41H,2,13,16,19-23H2,1,3-12H3,(H,42,47)(H,43,48)/t26?,27-,30+,31-,33+,34+,35+,36-/m1/s1.

What are the key properties of methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate?

methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate has a molecular weight of 743.99 g/mol, XLogP of 3.36, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)but-3-enoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]ethyl]benzoate is sourced from PubChem (CID 148518911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).