(1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione

C27H36N4O4 — CID 11518621

IUPAC(1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione
SMILESCC1(C)O[C@@H]2C(=O)NCCN(Cc3ccccc3)CCN(Cc3ccccc3)CCNC(=O)[C@H]2O1
InChIInChI=1S/C27H36N4O4/c1-27(2)34-23-24(35-27)26(33)29-14-16-31(20-22-11-7-4-8-12-22)18-17-30(15-13-28-25(23)32)19-21-9-5-3-6-10-21/h3-12,23-24H,13-20H2,1-2H3,(H,28,32)(H,29,33)/t23-,24-/m0/s1
InChIKeyNCGSLUZXFFFMMF-ZEQRLZLVSA-N
MW480.61 g/mol
LogP1.76
Rot. Bonds4

About (1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione

(1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione (PubChem CID 11518621) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is (1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione.

Molecular Properties

Compound Name(1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione
PubChem CID11518621
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name(1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione
SMILESCC1(C)O[C@@H]2C(=O)NCCN(Cc3ccccc3)CCN(Cc3ccccc3)CCNC(=O)[C@H]2O1
InChIInChI=1S/C27H36N4O4/c1-27(2)34-23-24(35-27)26(33)29-14-16-31(20-22-11-7-4-8-12-22)18-17-30(15-13-28-25(23)32)19-21-9-5-3-6-10-21/h3-12,23-24H,13-20H2,1-2H3,(H,28,32)(H,29,33)/t23-,24-/m0/s1
InChIKeyNCGSLUZXFFFMMF-ZEQRLZLVSA-N
XLogP1.76
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione?
The IUPAC name of (1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione (CID 11518621) is (1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione.
What is the SMILES notation for (1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione?
The canonical SMILES for (1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione is CC1(C)O[C@@H]2C(=O)NCCN(Cc3ccccc3)CCN(Cc3ccccc3)CCNC(=O)[C@H]2O1.
What is the InChIKey of (1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione?
The InChIKey is NCGSLUZXFFFMMF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-27(2)34-23-24(35-27)26(33)29-14-16-31(20-22-11-7-4-8-12-22)18-17-30(15-13-28-25(23)32)19-21-9-5-3-6-10-21/h3-12,23-24H,13-20H2,1-2H3,(H,28,32)(H,29,33)/t23-,24-/m0/s1.
What are the key properties of (1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione?
(1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione has a molecular weight of 480.61 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-6,9-dibenzyl-16,16-dimethyl-15,17-dioxa-3,6,9,12-tetrazabicyclo[12.3.0]heptadecane-2,13-dione is sourced from PubChem (CID 11518621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).