(3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone

C22H36N4O4 — CID 156581136

IUPAC(3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
SMILESCCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C22H36N4O4/c1-5-14(4)18-22(30)26-11-7-8-16(26)19(27)23-15(12-13(2)3)21(29)25-10-6-9-17(25)20(28)24-18/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28)/t14?,15-,16-,17-,18-/m0/s1
InChIKeyRZIIIIQWCVBQRA-HZQHLLASSA-N
MW420.55 g/mol
LogP1.04
Rot. Bonds4

About (3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone

(3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone (PubChem CID 156581136) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone.

Molecular Properties

Compound Name(3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
PubChem CID156581136
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name(3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
SMILESCCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C22H36N4O4/c1-5-14(4)18-22(30)26-11-7-8-16(26)19(27)23-15(12-13(2)3)21(29)25-10-6-9-17(25)20(28)24-18/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28)/t14?,15-,16-,17-,18-/m0/s1
InChIKeyRZIIIIQWCVBQRA-HZQHLLASSA-N
XLogP1.04
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone?
The IUPAC name of (3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone (CID 156581136) is (3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone.
What is the SMILES notation for (3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone?
The canonical SMILES for (3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone is CCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone?
The InChIKey is RZIIIIQWCVBQRA-HZQHLLASSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-5-14(4)18-22(30)26-11-7-8-16(26)19(27)23-15(12-13(2)3)21(29)25-10-6-9-17(25)20(28)24-18/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28)/t14?,15-,16-,17-,18-/m0/s1.
What are the key properties of (3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone?
(3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone has a molecular weight of 420.55 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S)-3-butan-2-yl-12-(2-methylpropyl)-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 156581136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).