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

C54H68N4O6 — CID 134829258

IUPAC(3S,5Z,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-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/C=C/C[C@H](C)Oc2ccccc2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1.CC(C)[C@@H]1C/C=C\C[C@H](C)Oc2ccccc2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/2C27H34N2O3/c2*1-19(2)23-16-10-8-12-20(3)32-25-17-11-9-15-22(25)27(31)29(4)24(26(30)28-23)18-21-13-6-5-7-14-21/h2*5-11,13-15,17,19-20,23-24H,12,16,18H2,1-4H3,(H,28,30)/b10-8+;10-8-/t2*20-,23-,24+/m00/s1
InChIKeyVXDFMJCFKUDLFV-UXMHRCCASA-N
MW869.16 g/mol
LogP9.26
Rot. Bonds6

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

(3S,5Z,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 134829258) has the molecular formula C54H68N4O6 and a molecular weight of 869.16 g/mol. Its IUPAC name is (3S,5Z,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-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,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
PubChem CID134829258
Molecular FormulaC54H68N4O6
Molecular Weight869.16 g/mol
Exact Mass868.51
IUPAC Name(3S,5Z,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-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/C=C/C[C@H](C)Oc2ccccc2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1.CC(C)[C@@H]1C/C=C\C[C@H](C)Oc2ccccc2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/2C27H34N2O3/c2*1-19(2)23-16-10-8-12-20(3)32-25-17-11-9-15-22(25)27(31)29(4)24(26(30)28-23)18-21-13-6-5-7-14-21/h2*5-11,13-15,17,19-20,23-24H,12,16,18H2,1-4H3,(H,28,30)/b10-8+;10-8-/t2*20-,23-,24+/m00/s1
InChIKeyVXDFMJCFKUDLFV-UXMHRCCASA-N
XLogP9.26
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.16
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,5Z,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-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,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-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,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 134829258) is (3S,5Z,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-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,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-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,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-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/C=C/C[C@H](C)Oc2ccccc2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1.CC(C)[C@@H]1C/C=C\C[C@H](C)Oc2ccccc2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of (3S,5Z,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The InChIKey is VXDFMJCFKUDLFV-UXMHRCCASA-N. The full InChI is InChI=1S/2C27H34N2O3/c2*1-19(2)23-16-10-8-12-20(3)32-25-17-11-9-15-22(25)27(31)29(4)24(26(30)28-23)18-21-13-6-5-7-14-21/h2*5-11,13-15,17,19-20,23-24H,12,16,18H2,1-4H3,(H,28,30)/b10-8+;10-8-/t2*20-,23-,24+/m00/s1.
What are the key properties of (3S,5Z,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
(3S,5Z,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-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 869.16 g/mol, XLogP of 9.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5Z,8S,11R)-11-benzyl-3,12-dimethyl-8-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8S,11R)-11-benzyl-3,12-dimethyl-8-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 134829258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).