benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate

C51H48ClN3O13 — CID 10909200

About benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate

benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 10909200) has the molecular formula C51H48ClN3O13 and a molecular weight of 946.41 g/mol. Its IUPAC name is benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
• PubChem CID: 10909200
• Molecular Formula: C51H48ClN3O13
• Molecular Weight: 946.41 g/mol
• Exact Mass: 945.29
• IUPAC Name: benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
• SMILES: CC(=O)N(C(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OC(=O)CCl)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C51H48ClN3O13/c1-33(56)54(42(57)26-40(50(61)65-30-36-20-10-4-11-21-36)53-51(62)66-31-37-22-12-5-13-23-37)49-44(55-47(59)38-24-14-15-25-39(38)48(55)60)46(64-29-35-18-8-3-9-19-35)45(68-43(58)27-52)41(67-49)32-63-28-34-16-6-2-7-17-34/h2-25,40-41,44-46,49H,26-32H2,1H3,(H,53,62)/t40-,41+,44+,45+,46+,49+/m0/s1
• InChIKey: XQIZSYBUQZVVOU-ZOGBJOHZSA-N
• XLogP: 6.13
• TPSA: 193.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.41
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?

The IUPAC name of benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate (CID 10909200) is benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate.

What is the SMILES notation for benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?

The canonical SMILES for benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate is CC(=O)N(C(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OC(=O)CCl)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?

The InChIKey is XQIZSYBUQZVVOU-ZOGBJOHZSA-N. The full InChI is InChI=1S/C51H48ClN3O13/c1-33(56)54(42(57)26-40(50(61)65-30-36-20-10-4-11-21-36)53-51(62)66-31-37-22-12-5-13-23-37)49-44(55-47(59)38-24-14-15-25-39(38)48(55)60)46(64-29-35-18-8-3-9-19-35)45(68-43(58)27-52)41(67-49)32-63-28-34-16-6-2-7-17-34/h2-25,40-41,44-46,49H,26-32H2,1H3,(H,53,62)/t40-,41+,44+,45+,46+,49+/m0/s1.

What are the key properties of benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?

benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 946.41 g/mol, XLogP of 6.13, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-[acetyl-[(2R,3R,4R,5S,6R)-5-(2-chloroacetyl)oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 10909200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).