2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate

C46H55N3O14 — CID 10260066

About 2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate

2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 10260066) has the molecular formula C46H55N3O14 and a molecular weight of 873.95 g/mol. Its IUPAC name is 2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 10260066
• Molecular Formula: C46H55N3O14
• Molecular Weight: 873.95 g/mol
• Exact Mass: 873.37
• IUPAC Name: 2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: COCCOCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(OC)c(Oc2cc([C@H](NC(=O)OCc3ccccc3)C(=O)OC)cc(OC)c2C)c1
• InChI: InChI=1S/C46H55N3O14/c1-29-36(57-7)25-33(40(43(52)58-8)49-44(53)60-27-31-17-13-10-14-18-31)26-37(29)62-38-24-32(19-20-35(38)56-6)39(48-45(54)63-46(2,3)4)41(50)47-34(23-30-15-11-9-12-16-30)42(51)61-28-59-22-21-55-5/h9-20,24-26,34,39-40H,21-23,27-28H2,1-8H3,(H,47,50)(H,48,54)(H,49,53)/t34-,39+,40+/m1/s1
• InChIKey: RNUYQVRYVWABRP-ZRMRDTSDSA-N
• XLogP: 6.40
• TPSA: 204.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.95
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of 2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate (CID 10260066) is 2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for 2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for 2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate is COCCOCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(OC)c(Oc2cc([C@H](NC(=O)OCc3ccccc3)C(=O)OC)cc(OC)c2C)c1.

What is the InChIKey of 2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is RNUYQVRYVWABRP-ZRMRDTSDSA-N. The full InChI is InChI=1S/C46H55N3O14/c1-29-36(57-7)25-33(40(43(52)58-8)49-44(53)60-27-31-17-13-10-14-18-31)26-37(29)62-38-24-32(19-20-35(38)56-6)39(48-45(54)63-46(2,3)4)41(50)47-34(23-30-15-11-9-12-16-30)42(51)61-28-59-22-21-55-5/h9-20,24-26,34,39-40H,21-23,27-28H2,1-8H3,(H,47,50)(H,48,54)(H,49,53)/t34-,39+,40+/m1/s1.

What are the key properties of 2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate?

2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 873.95 g/mol, XLogP of 6.40, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10260066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).