N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide

C22H28N2O5 — CID 90671417

IUPACN-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(NC(=O)c3ccccc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C22H28N2O5/c1-13-9-10-17-14(2)19(26)24(23-18(25)15-7-5-4-6-8-15)20-22(17)16(13)11-12-21(3,27-20)28-29-22/h4-8,13-14,16-17,20H,9-12H2,1-3H3,(H,23,25)/t13-,14-,16+,17+,20-,21-,22-/m1/s1
InChIKeyNRPYGKSGGCUWSF-CMWFBBTJSA-N
MW400.48 g/mol
LogP3.03
Rot. Bonds2

About N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide

N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide (PubChem CID 90671417) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide.

Molecular Properties

Compound NameN-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide
PubChem CID90671417
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC NameN-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(NC(=O)c3ccccc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C22H28N2O5/c1-13-9-10-17-14(2)19(26)24(23-18(25)15-7-5-4-6-8-15)20-22(17)16(13)11-12-21(3,27-20)28-29-22/h4-8,13-14,16-17,20H,9-12H2,1-3H3,(H,23,25)/t13-,14-,16+,17+,20-,21-,22-/m1/s1
InChIKeyNRPYGKSGGCUWSF-CMWFBBTJSA-N
XLogP3.03
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide?
The IUPAC name of N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide (CID 90671417) is N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide.
What is the SMILES notation for N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide?
The canonical SMILES for N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide is C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(NC(=O)c3ccccc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide?
The InChIKey is NRPYGKSGGCUWSF-CMWFBBTJSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-13-9-10-17-14(2)19(26)24(23-18(25)15-7-5-4-6-8-15)20-22(17)16(13)11-12-21(3,27-20)28-29-22/h4-8,13-14,16-17,20H,9-12H2,1-3H3,(H,23,25)/t13-,14-,16+,17+,20-,21-,22-/m1/s1.
What are the key properties of N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide?
N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide has a molecular weight of 400.48 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]benzamide is sourced from PubChem (CID 90671417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).