(3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

C32H36N2O5 — CID 71760587

IUPAC(3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESCOc1ccc([C@H]2C/C=C/C[C@H](C)Oc3ccccc3C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N2)c(OC)c1
InChIInChI=1S/C32H36N2O5/c1-22-12-8-10-16-27(25-19-18-24(37-3)21-30(25)38-4)33-31(35)28(20-23-13-6-5-7-14-23)34(2)32(36)26-15-9-11-17-29(26)39-22/h5-11,13-15,17-19,21-22,27-28H,12,16,20H2,1-4H3,(H,33,35)/b10-8+/t22-,27+,28-/m0/s1
InChIKeyMNUCZAPCOYCRHX-MMZJXJOHSA-N
MW528.65 g/mol
LogP5.36
Rot. Bonds5

About (3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

(3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 71760587) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.

Molecular Properties

Compound Name(3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
PubChem CID71760587
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name(3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESCOc1ccc([C@H]2C/C=C/C[C@H](C)Oc3ccccc3C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N2)c(OC)c1
InChIInChI=1S/C32H36N2O5/c1-22-12-8-10-16-27(25-19-18-24(37-3)21-30(25)38-4)33-31(35)28(20-23-13-6-5-7-14-23)34(2)32(36)26-15-9-11-17-29(26)39-22/h5-11,13-15,17-19,21-22,27-28H,12,16,20H2,1-4H3,(H,33,35)/b10-8+/t22-,27+,28-/m0/s1
InChIKeyMNUCZAPCOYCRHX-MMZJXJOHSA-N
XLogP5.36
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The IUPAC name of (3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 71760587) is (3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.
What is the SMILES notation for (3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The canonical SMILES for (3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is COc1ccc([C@H]2C/C=C/C[C@H](C)Oc3ccccc3C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N2)c(OC)c1.
What is the InChIKey of (3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The InChIKey is MNUCZAPCOYCRHX-MMZJXJOHSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-22-12-8-10-16-27(25-19-18-24(37-3)21-30(25)38-4)33-31(35)28(20-23-13-6-5-7-14-23)34(2)32(36)26-15-9-11-17-29(26)39-22/h5-11,13-15,17-19,21-22,27-28H,12,16,20H2,1-4H3,(H,33,35)/b10-8+/t22-,27+,28-/m0/s1.
What are the key properties of (3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
(3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione has a molecular weight of 528.65 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5E,8R,11S)-11-benzyl-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is sourced from PubChem (CID 71760587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).