[2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate

C36H39N5O9 — CID 70935413

IUPAC[2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate
SMILESCOC(=O)OCc1coc(-c2nc3oc2C24c5ccccc5NC2Oc2ccc(cc24)CC(NC(=O)[C@@H](O)C(C)C)C(=O)NC3C(C)(C)C)n1
InChIInChI=1S/C36H39N5O9/c1-17(2)26(42)30(44)38-23-14-18-11-12-24-21(13-18)36(20-9-7-8-10-22(20)39-33(36)49-24)28-25(31-37-19(15-47-31)16-48-34(45)46-6)40-32(50-28)27(35(3,4)5)41-29(23)43/h7-13,15,17,23,26-27,33,39,42H,14,16H2,1-6H3,(H,38,44)(H,41,43)/t23?,26-,27?,33?,36?/m0/s1
InChIKeyYYQXSKBCYMBNGN-VOHKKBAESA-N
MW685.73 g/mol
LogP4.35
Rot. Bonds6

About [2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate

[2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate (PubChem CID 70935413) has the molecular formula C36H39N5O9 and a molecular weight of 685.73 g/mol. Its IUPAC name is [2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate
PubChem CID70935413
Molecular FormulaC36H39N5O9
Molecular Weight685.73 g/mol
Exact Mass685.27
IUPAC Name[2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate
SMILESCOC(=O)OCc1coc(-c2nc3oc2C24c5ccccc5NC2Oc2ccc(cc24)CC(NC(=O)[C@@H](O)C(C)C)C(=O)NC3C(C)(C)C)n1
InChIInChI=1S/C36H39N5O9/c1-17(2)26(42)30(44)38-23-14-18-11-12-24-21(13-18)36(20-9-7-8-10-22(20)39-33(36)49-24)28-25(31-37-19(15-47-31)16-48-34(45)46-6)40-32(50-28)27(35(3,4)5)41-29(23)43/h7-13,15,17,23,26-27,33,39,42H,14,16H2,1-6H3,(H,38,44)(H,41,43)/t23?,26-,27?,33?,36?/m0/s1
InChIKeyYYQXSKBCYMBNGN-VOHKKBAESA-N
XLogP4.35
TPSA187.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.73
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate?
The IUPAC name of [2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate (CID 70935413) is [2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate.
What is the SMILES notation for [2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate?
The canonical SMILES for [2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate is COC(=O)OCc1coc(-c2nc3oc2C24c5ccccc5NC2Oc2ccc(cc24)CC(NC(=O)[C@@H](O)C(C)C)C(=O)NC3C(C)(C)C)n1.
What is the InChIKey of [2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate?
The InChIKey is YYQXSKBCYMBNGN-VOHKKBAESA-N. The full InChI is InChI=1S/C36H39N5O9/c1-17(2)26(42)30(44)38-23-14-18-11-12-24-21(13-18)36(20-9-7-8-10-22(20)39-33(36)49-24)28-25(31-37-19(15-47-31)16-48-34(45)46-6)40-32(50-28)27(35(3,4)5)41-29(23)43/h7-13,15,17,23,26-27,33,39,42H,14,16H2,1-6H3,(H,38,44)(H,41,43)/t23?,26-,27?,33?,36?/m0/s1.
What are the key properties of [2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate?
[2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate has a molecular weight of 685.73 g/mol, XLogP of 4.35, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[19-tert-butyl-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-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl methyl carbonate is sourced from PubChem (CID 70935413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).