(3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone

C33H40N4O6 — CID 44605719

IUPAC(3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
SMILESCC(C)[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C33H40N4O6/c1-21(2)28-30(39)35-25(20-23-13-7-4-8-14-23)31(40)36-17-9-15-26(36)29(38)34-24(19-22-11-5-3-6-12-22)32(41)37-18-10-16-27(37)33(42)43-28/h3-8,11-14,21,24-28H,9-10,15-20H2,1-2H3,(H,34,38)(H,35,39)/t24-,25-,26+,27+,28+/m1/s1
InChIKeyIZCWSRIIMBIBGB-MASCHLQQSA-N
MW588.71 g/mol
LogP2.00
Rot. Bonds5

About (3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone

(3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone (PubChem CID 44605719) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is (3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone.

Molecular Properties

Compound Name(3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
PubChem CID44605719
Molecular FormulaC33H40N4O6
Molecular Weight588.71 g/mol
Exact Mass588.29
IUPAC Name(3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
SMILESCC(C)[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C33H40N4O6/c1-21(2)28-30(39)35-25(20-23-13-7-4-8-14-23)31(40)36-17-9-15-26(36)29(38)34-24(19-22-11-5-3-6-12-22)32(41)37-18-10-16-27(37)33(42)43-28/h3-8,11-14,21,24-28H,9-10,15-20H2,1-2H3,(H,34,38)(H,35,39)/t24-,25-,26+,27+,28+/m1/s1
InChIKeyIZCWSRIIMBIBGB-MASCHLQQSA-N
XLogP2.00
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone?
The IUPAC name of (3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone (CID 44605719) is (3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone.
What is the SMILES notation for (3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone?
The canonical SMILES for (3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone is CC(C)[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone?
The InChIKey is IZCWSRIIMBIBGB-MASCHLQQSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-21(2)28-30(39)35-25(20-23-13-7-4-8-14-23)31(40)36-17-9-15-26(36)29(38)34-24(19-22-11-5-3-6-12-22)32(41)37-18-10-16-27(37)33(42)43-28/h3-8,11-14,21,24-28H,9-10,15-20H2,1-2H3,(H,34,38)(H,35,39)/t24-,25-,26+,27+,28+/m1/s1.
What are the key properties of (3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone?
(3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone has a molecular weight of 588.71 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,12R,15S,18S)-3,12-dibenzyl-15-propan-2-yl-16-oxa-1,4,10,13-tetrazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone is sourced from PubChem (CID 44605719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).