[(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate

C57H80N6O11 — CID 122579642

IUPAC[(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate
SMILESCC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)NC[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(Cc2ccccc2)Cc2ccccc2)C1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C57H80N6O11/c1-12-46(64)57(10)49(63(54(67)74-57)31-23-22-30-60-61-58)41(6)59-34-37(2)33-56(9,68-11)50(39(4)47-40(5)51(65)73-55(7,8)72-47)71-53-48(70-52(66)44-28-20-15-21-29-44)45(32-38(3)69-53)62(35-42-24-16-13-17-25-42)36-43-26-18-14-19-27-43/h13-21,24-29,37-39,41,45-46,48-50,53,59,64H,12,22-23,30-36H2,1-11H3/t37-,38?,39+,41-,45?,46-,48?,49-,50-,53+,56-,57-/m1/s1
InChIKeyIBOWMLBIMUZKNW-DIKHZEBPSA-N
MW1025.30 g/mol
LogP9.87
Rot. Bonds26

About [(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate

[(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 122579642) has the molecular formula C57H80N6O11 and a molecular weight of 1025.30 g/mol. Its IUPAC name is [(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate
PubChem CID122579642
Molecular FormulaC57H80N6O11
Molecular Weight1025.30 g/mol
Exact Mass1024.59
IUPAC Name[(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate
SMILESCC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)NC[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(Cc2ccccc2)Cc2ccccc2)C1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C57H80N6O11/c1-12-46(64)57(10)49(63(54(67)74-57)31-23-22-30-60-61-58)41(6)59-34-37(2)33-56(9,68-11)50(39(4)47-40(5)51(65)73-55(7,8)72-47)71-53-48(70-52(66)44-28-20-15-21-29-44)45(32-38(3)69-53)62(35-42-24-16-13-17-25-42)36-43-26-18-14-19-27-43/h13-21,24-29,37-39,41,45-46,48-50,53,59,64H,12,22-23,30-36H2,1-11H3/t37-,38?,39+,41-,45?,46-,48?,49-,50-,53+,56-,57-/m1/s1
InChIKeyIBOWMLBIMUZKNW-DIKHZEBPSA-N
XLogP9.87
TPSA203.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.30
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate?
The IUPAC name of [(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate (CID 122579642) is [(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate is CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)NC[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(Cc2ccccc2)Cc2ccccc2)C1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.
What is the InChIKey of [(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate?
The InChIKey is IBOWMLBIMUZKNW-DIKHZEBPSA-N. The full InChI is InChI=1S/C57H80N6O11/c1-12-46(64)57(10)49(63(54(67)74-57)31-23-22-30-60-61-58)41(6)59-34-37(2)33-56(9,68-11)50(39(4)47-40(5)51(65)73-55(7,8)72-47)71-53-48(70-52(66)44-28-20-15-21-29-44)45(32-38(3)69-53)62(35-42-24-16-13-17-25-42)36-43-26-18-14-19-27-43/h13-21,24-29,37-39,41,45-46,48-50,53,59,64H,12,22-23,30-36H2,1-11H3/t37-,38?,39+,41-,45?,46-,48?,49-,50-,53+,56-,57-/m1/s1.
What are the key properties of [(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate?
[(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 1025.30 g/mol, XLogP of 9.87, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 122579642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).