methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate

C33H40N2O5 — CID 69226885

IUPACmethyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate
SMILESCOC(=O)c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)CCCCO2
InChIInChI=1S/C33H40N2O5/c1-22(2)26-12-7-11-25(15-26)20-34-21-31(36)30-16-24-10-6-9-23(14-24)8-4-5-13-40-29-18-27(32(37)35-30)17-28(19-29)33(38)39-3/h6-7,9-12,14-15,17-19,22,30-31,34,36H,4-5,8,13,16,20-21H2,1-3H3,(H,35,37)/t30-,31+/m0/s1
InChIKeyMURFHXUUUPTILP-IOWSJCHKSA-N
MW544.69 g/mol
LogP4.80
Rot. Bonds7

About methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate

methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate (PubChem CID 69226885) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate
PubChem CID69226885
Molecular FormulaC33H40N2O5
Molecular Weight544.69 g/mol
Exact Mass544.29
IUPAC Namemethyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate
SMILESCOC(=O)c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)CCCCO2
InChIInChI=1S/C33H40N2O5/c1-22(2)26-12-7-11-25(15-26)20-34-21-31(36)30-16-24-10-6-9-23(14-24)8-4-5-13-40-29-18-27(32(37)35-30)17-28(19-29)33(38)39-3/h6-7,9-12,14-15,17-19,22,30-31,34,36H,4-5,8,13,16,20-21H2,1-3H3,(H,35,37)/t30-,31+/m0/s1
InChIKeyMURFHXUUUPTILP-IOWSJCHKSA-N
XLogP4.80
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate?
The IUPAC name of methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate (CID 69226885) is methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate.
What is the SMILES notation for methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate?
The canonical SMILES for methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate is COC(=O)c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)CCCCO2.
What is the InChIKey of methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate?
The InChIKey is MURFHXUUUPTILP-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-22(2)26-12-7-11-25(15-26)20-34-21-31(36)30-16-24-10-6-9-23(14-24)8-4-5-13-40-29-18-27(32(37)35-30)17-28(19-29)33(38)39-3/h6-7,9-12,14-15,17-19,22,30-31,34,36H,4-5,8,13,16,20-21H2,1-3H3,(H,35,37)/t30-,31+/m0/s1.
What are the key properties of methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate?
methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate has a molecular weight of 544.69 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxo-15-oxa-3-azatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-18-carboxylate is sourced from PubChem (CID 69226885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).