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

C45H75N5O11 — CID 90844796

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

2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]but-2-enoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 90844796) has the molecular formula C45H75N5O11 and a molecular weight of 862.12 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]but-2-enoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]but-2-enoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 90844796
• Molecular Formula: C45H75N5O11
• Molecular Weight: 862.12 g/mol
• Exact Mass: 861.55
• IUPAC Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]but-2-enoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CC=C(NC(=O)[C@@H](NC)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCOCCOCCOC)OC
• InChI: InChI=1S/C45H75N5O11/c1-12-31(5)40(49(8)44(54)34(13-2)47-43(53)39(46-7)30(3)4)37(57-10)29-38(51)50-21-17-20-36(50)41(58-11)32(6)42(52)48-35(28-33-18-15-14-16-19-33)45(55)61-27-26-60-25-24-59-23-22-56-9/h13-16,18-19,30-32,35-37,39-41,46H,12,17,20-29H2,1-11H3,(H,47,53)(H,48,52)/t31-,32+,35-,36-,37+,39-,40-,41+/m0/s1
• InChIKey: DYMSVCHGMBGXTE-QJKZUAMBSA-N
• XLogP: 3.12
• TPSA: 183.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.12
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]but-2-enoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 90844796) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]but-2-enoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]but-2-enoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is CC=C(NC(=O)[C@@H](NC)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCOCCOCCOC)OC.

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

The InChIKey is DYMSVCHGMBGXTE-QJKZUAMBSA-N. The full InChI is InChI=1S/C45H75N5O11/c1-12-31(5)40(49(8)44(54)34(13-2)47-43(53)39(46-7)30(3)4)37(57-10)29-38(51)50-21-17-20-36(50)41(58-11)32(6)42(52)48-35(28-33-18-15-14-16-19-33)45(55)61-27-26-60-25-24-59-23-22-56-9/h13-16,18-19,30-32,35-37,39-41,46H,12,17,20-29H2,1-11H3,(H,47,53)(H,48,52)/t31-,32+,35-,36-,37+,39-,40-,41+/m0/s1.

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

2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]but-2-enoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 862.12 g/mol, XLogP of 3.12, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]but-2-enoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 90844796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).