methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C31H32N4O6 — CID 70935280

IUPACmethyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2nc3oc2[C@@]24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](C)C(=O)N[C@H]3C(C)(C)C)=N1
InChIInChI=1S/C31H32N4O6/c1-15-12-16-10-11-21-18(13-16)31(17-8-6-7-9-19(17)33-29(31)40-21)24-22(26-32-20(14-39-26)28(37)38-5)34-27(41-24)23(30(2,3)4)35-25(15)36/h6-11,13,15,20,23,29,33H,12,14H2,1-5H3,(H,35,36)/t15-,20?,23+,29+,31-/m0/s1
InChIKeyBHMGMVQJQWLABY-WWIVZXMRSA-N
MW556.62 g/mol
LogP3.87
Rot. Bonds2

About methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 70935280) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID70935280
Molecular FormulaC31H32N4O6
Molecular Weight556.62 g/mol
Exact Mass556.23
IUPAC Namemethyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2nc3oc2[C@@]24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](C)C(=O)N[C@H]3C(C)(C)C)=N1
InChIInChI=1S/C31H32N4O6/c1-15-12-16-10-11-21-18(13-16)31(17-8-6-7-9-19(17)33-29(31)40-21)24-22(26-32-20(14-39-26)28(37)38-5)34-27(41-24)23(30(2,3)4)35-25(15)36/h6-11,13,15,20,23,29,33H,12,14H2,1-5H3,(H,35,36)/t15-,20?,23+,29+,31-/m0/s1
InChIKeyBHMGMVQJQWLABY-WWIVZXMRSA-N
XLogP3.87
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-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-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 70935280) is methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC(c2nc3oc2[C@@]24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](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-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is BHMGMVQJQWLABY-WWIVZXMRSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-15-12-16-10-11-21-18(13-16)31(17-8-6-7-9-19(17)33-29(31)40-21)24-22(26-32-20(14-39-26)28(37)38-5)34-27(41-24)23(30(2,3)4)35-25(15)36/h6-11,13,15,20,23,29,33H,12,14H2,1-5H3,(H,35,36)/t15-,20?,23+,29+,31-/m0/s1.
What are the key properties of methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 556.62 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 70935280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).