(3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

C40H56N4O6 — CID 71759046

IUPAC(3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESCC(C)[C@@H]1C(=O)NCC/C=C/C[C@H](C)Oc2ccccc2C(=O)N1C.CC(C)[C@@H]1C(=O)NCC/C=C\C[C@H](C)Oc2ccccc2C(=O)N1C
InChIInChI=1S/2C20H28N2O3/c2*1-14(2)18-19(23)21-13-9-5-6-10-15(3)25-17-12-8-7-11-16(17)20(24)22(18)4/h2*5-8,11-12,14-15,18H,9-10,13H2,1-4H3,(H,21,23)/b6-5+;6-5-/t2*15-,18+/m00/s1
InChIKeyMSXROTPPRKBQNK-MWRCIKKESA-N
MW688.91 g/mol
LogP6.03
Rot. Bonds2

About (3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

(3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 71759046) has the molecular formula C40H56N4O6 and a molecular weight of 688.91 g/mol. Its IUPAC name is (3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.

Molecular Properties

Compound Name(3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
PubChem CID71759046
Molecular FormulaC40H56N4O6
Molecular Weight688.91 g/mol
Exact Mass688.42
IUPAC Name(3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESCC(C)[C@@H]1C(=O)NCC/C=C/C[C@H](C)Oc2ccccc2C(=O)N1C.CC(C)[C@@H]1C(=O)NCC/C=C\C[C@H](C)Oc2ccccc2C(=O)N1C
InChIInChI=1S/2C20H28N2O3/c2*1-14(2)18-19(23)21-13-9-5-6-10-15(3)25-17-12-8-7-11-16(17)20(24)22(18)4/h2*5-8,11-12,14-15,18H,9-10,13H2,1-4H3,(H,21,23)/b6-5+;6-5-/t2*15-,18+/m00/s1
InChIKeyMSXROTPPRKBQNK-MWRCIKKESA-N
XLogP6.03
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-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,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The IUPAC name of (3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 71759046) is (3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-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,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The canonical SMILES for (3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is CC(C)[C@@H]1C(=O)NCC/C=C/C[C@H](C)Oc2ccccc2C(=O)N1C.CC(C)[C@@H]1C(=O)NCC/C=C\C[C@H](C)Oc2ccccc2C(=O)N1C.
What is the InChIKey of (3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The InChIKey is MSXROTPPRKBQNK-MWRCIKKESA-N. The full InChI is InChI=1S/2C20H28N2O3/c2*1-14(2)18-19(23)21-13-9-5-6-10-15(3)25-17-12-8-7-11-16(17)20(24)22(18)4/h2*5-8,11-12,14-15,18H,9-10,13H2,1-4H3,(H,21,23)/b6-5+;6-5-/t2*15-,18+/m00/s1.
What are the key properties of (3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
(3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione has a molecular weight of 688.91 g/mol, XLogP of 6.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is sourced from PubChem (CID 71759046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).