tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate

C36H50N6O7 — CID 129107009

IUPACtert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate
SMILESCC(C)[C@@H]1OC(=O)CCN(C(=O)OC(C)(C)C)CC/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C36H50N6O7/c1-22(2)31-33(45)38-24(4)34(46)42-19-10-12-28(40-42)32(44)37-23(3)27-16-15-26-14-13-25(21-29(26)39-27)11-8-9-18-41(20-17-30(43)48-31)35(47)49-36(5,6)7/h8,11,13-16,21-24,28,31,40H,9-10,12,17-20H2,1-7H3,(H,37,44)(H,38,45)/b11-8+/t23-,24+,28+,31+/m1/s1
InChIKeyIZJZIKKUYDXJFA-LCBRFTEYSA-N
MW678.83 g/mol
LogP4.02
Rot. Bonds1

About tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate

tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate (PubChem CID 129107009) has the molecular formula C36H50N6O7 and a molecular weight of 678.83 g/mol. Its IUPAC name is tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate
PubChem CID129107009
Molecular FormulaC36H50N6O7
Molecular Weight678.83 g/mol
Exact Mass678.37
IUPAC Nametert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate
SMILESCC(C)[C@@H]1OC(=O)CCN(C(=O)OC(C)(C)C)CC/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C36H50N6O7/c1-22(2)31-33(45)38-24(4)34(46)42-19-10-12-28(40-42)32(44)37-23(3)27-16-15-26-14-13-25(21-29(26)39-27)11-8-9-18-41(20-17-30(43)48-31)35(47)49-36(5,6)7/h8,11,13-16,21-24,28,31,40H,9-10,12,17-20H2,1-7H3,(H,37,44)(H,38,45)/b11-8+/t23-,24+,28+,31+/m1/s1
InChIKeyIZJZIKKUYDXJFA-LCBRFTEYSA-N
XLogP4.02
TPSA159.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.83
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate?
The IUPAC name of tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate (CID 129107009) is tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate?
The canonical SMILES for tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate is CC(C)[C@@H]1OC(=O)CCN(C(=O)OC(C)(C)C)CC/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate?
The InChIKey is IZJZIKKUYDXJFA-LCBRFTEYSA-N. The full InChI is InChI=1S/C36H50N6O7/c1-22(2)31-33(45)38-24(4)34(46)42-19-10-12-28(40-42)32(44)37-23(3)27-16-15-26-14-13-25(21-29(26)39-27)11-8-9-18-41(20-17-30(43)48-31)35(47)49-36(5,6)7/h8,11,13-16,21-24,28,31,40H,9-10,12,17-20H2,1-7H3,(H,37,44)(H,38,45)/b11-8+/t23-,24+,28+,31+/m1/s1.
What are the key properties of tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate?
tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate has a molecular weight of 678.83 g/mol, XLogP of 4.02, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate is sourced from PubChem (CID 129107009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).