methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate

C35H36FN5O8 — CID 70935376

IUPACmethyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(-c2nc3oc2[C@@]24c5cc(F)ccc5N[C@@H]2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1
InChIInChI=1S/C35H36FN5O8/c1-15(2)25(42)29(44)37-21-12-16-7-10-23-19(11-16)35(18-13-17(36)8-9-20(18)39-33(35)48-23)27-24(30-38-22(14-47-30)32(45)46-6)40-31(49-27)26(34(3,4)5)41-28(21)43/h7-11,13-15,21,25-26,33,39,42H,12H2,1-6H3,(H,37,44)(H,41,43)/t21-,25-,26+,33+,35-/m0/s1
InChIKeyGIDWOIFGMGUNRF-FGFCKJAKSA-N
MW673.70 g/mol
LogP3.99
Rot. Bonds5

About methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate

methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate (PubChem CID 70935376) has the molecular formula C35H36FN5O8 and a molecular weight of 673.70 g/mol. Its IUPAC name is methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
PubChem CID70935376
Molecular FormulaC35H36FN5O8
Molecular Weight673.70 g/mol
Exact Mass673.25
IUPAC Namemethyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(-c2nc3oc2[C@@]24c5cc(F)ccc5N[C@@H]2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1
InChIInChI=1S/C35H36FN5O8/c1-15(2)25(42)29(44)37-21-12-16-7-10-23-19(11-16)35(18-13-17(36)8-9-20(18)39-33(35)48-23)27-24(30-38-22(14-47-30)32(45)46-6)40-31(49-27)26(34(3,4)5)41-28(21)43/h7-11,13-15,21,25-26,33,39,42H,12H2,1-6H3,(H,37,44)(H,41,43)/t21-,25-,26+,33+,35-/m0/s1
InChIKeyGIDWOIFGMGUNRF-FGFCKJAKSA-N
XLogP3.99
TPSA178.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.70
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate (CID 70935376) is methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(-c2nc3oc2[C@@]24c5cc(F)ccc5N[C@@H]2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1.
What is the InChIKey of methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?
The InChIKey is GIDWOIFGMGUNRF-FGFCKJAKSA-N. The full InChI is InChI=1S/C35H36FN5O8/c1-15(2)25(42)29(44)37-21-12-16-7-10-23-19(11-16)35(18-13-17(36)8-9-20(18)39-33(35)48-23)27-24(30-38-22(14-47-30)32(45)46-6)40-31(49-27)26(34(3,4)5)41-28(21)43/h7-11,13-15,21,25-26,33,39,42H,12H2,1-6H3,(H,37,44)(H,41,43)/t21-,25-,26+,33+,35-/m0/s1.
What are the key properties of methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate?
methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 673.70 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-4-fluoro-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 70935376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).