methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate

C37H37N5O9 — CID 15972449

IUPACmethyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate
SMILESCOC(=O)[C@H]1CCc2nc3c(cccc3o2)C[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](CCCCN2C(=O)c3ccccc3C2=O)C(=O)N1
InChIInChI=1S/C37H37N5O9/c1-49-36(47)27-17-18-30-41-31-23(12-9-16-29(31)51-30)20-28(40-37(48)50-21-22-10-3-2-4-11-22)33(44)38-26(32(43)39-27)15-7-8-19-42-34(45)24-13-5-6-14-25(24)35(42)46/h2-6,9-14,16,26-28H,7-8,15,17-21H2,1H3,(H,38,44)(H,39,43)(H,40,48)/t26-,27-,28-/m1/s1
InChIKeyXIWGZOJERKYHHS-JCYYIGJDSA-N
MW695.73 g/mol
LogP3.22
Rot. Bonds9

About methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate

methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate (PubChem CID 15972449) has the molecular formula C37H37N5O9 and a molecular weight of 695.73 g/mol. Its IUPAC name is methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate.

Molecular Properties

Compound Namemethyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate
PubChem CID15972449
Molecular FormulaC37H37N5O9
Molecular Weight695.73 g/mol
Exact Mass695.26
IUPAC Namemethyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate
SMILESCOC(=O)[C@H]1CCc2nc3c(cccc3o2)C[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](CCCCN2C(=O)c3ccccc3C2=O)C(=O)N1
InChIInChI=1S/C37H37N5O9/c1-49-36(47)27-17-18-30-41-31-23(12-9-16-29(31)51-30)20-28(40-37(48)50-21-22-10-3-2-4-11-22)33(44)38-26(32(43)39-27)15-7-8-19-42-34(45)24-13-5-6-14-25(24)35(42)46/h2-6,9-14,16,26-28H,7-8,15,17-21H2,1H3,(H,38,44)(H,39,43)(H,40,48)/t26-,27-,28-/m1/s1
InChIKeyXIWGZOJERKYHHS-JCYYIGJDSA-N
XLogP3.22
TPSA186.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.73
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate?
The IUPAC name of methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate (CID 15972449) is methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate.
What is the SMILES notation for methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate?
The canonical SMILES for methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate is COC(=O)[C@H]1CCc2nc3c(cccc3o2)C[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](CCCCN2C(=O)c3ccccc3C2=O)C(=O)N1.
What is the InChIKey of methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate?
The InChIKey is XIWGZOJERKYHHS-JCYYIGJDSA-N. The full InChI is InChI=1S/C37H37N5O9/c1-49-36(47)27-17-18-30-41-31-23(12-9-16-29(31)51-30)20-28(40-37(48)50-21-22-10-3-2-4-11-22)33(44)38-26(32(43)39-27)15-7-8-19-42-34(45)24-13-5-6-14-25(24)35(42)46/h2-6,9-14,16,26-28H,7-8,15,17-21H2,1H3,(H,38,44)(H,39,43)(H,40,48)/t26-,27-,28-/m1/s1.
What are the key properties of methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate?
methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate has a molecular weight of 695.73 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,10R,13R)-10-[4-(1,3-dioxoisoindol-2-yl)butyl]-8,11-dioxo-7-(phenylmethoxycarbonylamino)-19-oxa-9,12,17-triazatricyclo[14.2.1.05,18]nonadeca-1,3,5(18),16-tetraene-13-carboxylate is sourced from PubChem (CID 15972449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).