[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate

C36H45N5O10 — CID 89296121

IUPAC[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate
SMILESCCC(CO)OC(COC(=O)CCCC(=O)N[C@H](C(=O)Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1)C(C)C)OC
InChIInChI=1S/C36H45N5O10/c1-5-24(20-42)49-29(46-4)21-48-28(44)13-7-12-27(43)38-30(22(2)3)36(45)50-25-10-6-9-23(19-25)33-39-31-26-11-8-14-37-35(26)51-32(31)34(40-33)41-15-17-47-18-16-41/h6,8-11,14,19,22,24,29-30,42H,5,7,12-13,15-18,20-21H2,1-4H3,(H,38,43)/t24?,29?,30-/m0/s1
InChIKeyGWDBEYZQVRDSNC-IFVGDZTKSA-N
MW707.78 g/mol
LogP3.79
Rot. Bonds17

About [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate (PubChem CID 89296121) has the molecular formula C36H45N5O10 and a molecular weight of 707.78 g/mol. Its IUPAC name is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate
PubChem CID89296121
Molecular FormulaC36H45N5O10
Molecular Weight707.78 g/mol
Exact Mass707.32
IUPAC Name[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate
SMILESCCC(CO)OC(COC(=O)CCCC(=O)N[C@H](C(=O)Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1)C(C)C)OC
InChIInChI=1S/C36H45N5O10/c1-5-24(20-42)49-29(46-4)21-48-28(44)13-7-12-27(43)38-30(22(2)3)36(45)50-25-10-6-9-23(19-25)33-39-31-26-11-8-14-37-35(26)51-32(31)34(40-33)41-15-17-47-18-16-41/h6,8-11,14,19,22,24,29-30,42H,5,7,12-13,15-18,20-21H2,1-4H3,(H,38,43)/t24?,29?,30-/m0/s1
InChIKeyGWDBEYZQVRDSNC-IFVGDZTKSA-N
XLogP3.79
TPSA184.67 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.78
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate (CID 89296121) is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate is CCC(CO)OC(COC(=O)CCCC(=O)N[C@H](C(=O)Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1)C(C)C)OC.
What is the InChIKey of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate?
The InChIKey is GWDBEYZQVRDSNC-IFVGDZTKSA-N. The full InChI is InChI=1S/C36H45N5O10/c1-5-24(20-42)49-29(46-4)21-48-28(44)13-7-12-27(43)38-30(22(2)3)36(45)50-25-10-6-9-23(19-25)33-39-31-26-11-8-14-37-35(26)51-32(31)34(40-33)41-15-17-47-18-16-41/h6,8-11,14,19,22,24,29-30,42H,5,7,12-13,15-18,20-21H2,1-4H3,(H,38,43)/t24?,29?,30-/m0/s1.
What are the key properties of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate?
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate has a molecular weight of 707.78 g/mol, XLogP of 3.79, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-methyl-1-[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 89296121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).