(2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone

C19H33N3O5 — CID 38353693

IUPAC(2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)CCCNC1=O
InChIInChI=1S/C19H33N3O5/c1-11(2)9-14-18(25)20-8-6-7-16(23)27-15(10-12(3)4)19(26)21-13(5)17(24)22-14/h11-15H,6-10H2,1-5H3,(H,20,25)(H,21,26)(H,22,24)/t13-,14-,15+/m0/s1
InChIKeyQWWUZAJFCIZIIQ-SOUVJXGZSA-N
MW383.49 g/mol
LogP0.89
Rot. Bonds4

About (2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone

(2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone (PubChem CID 38353693) has the molecular formula C19H33N3O5 and a molecular weight of 383.49 g/mol. Its IUPAC name is (2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone.

Molecular Properties

Compound Name(2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone
PubChem CID38353693
Molecular FormulaC19H33N3O5
Molecular Weight383.49 g/mol
Exact Mass383.24
IUPAC Name(2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)CCCNC1=O
InChIInChI=1S/C19H33N3O5/c1-11(2)9-14-18(25)20-8-6-7-16(23)27-15(10-12(3)4)19(26)21-13(5)17(24)22-14/h11-15H,6-10H2,1-5H3,(H,20,25)(H,21,26)(H,22,24)/t13-,14-,15+/m0/s1
InChIKeyQWWUZAJFCIZIIQ-SOUVJXGZSA-N
XLogP0.89
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone?
The IUPAC name of (2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone (CID 38353693) is (2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone.
What is the SMILES notation for (2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone?
The canonical SMILES for (2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone is CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)CCCNC1=O.
What is the InChIKey of (2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone?
The InChIKey is QWWUZAJFCIZIIQ-SOUVJXGZSA-N. The full InChI is InChI=1S/C19H33N3O5/c1-11(2)9-14-18(25)20-8-6-7-16(23)27-15(10-12(3)4)19(26)21-13(5)17(24)22-14/h11-15H,6-10H2,1-5H3,(H,20,25)(H,21,26)(H,22,24)/t13-,14-,15+/m0/s1.
What are the key properties of (2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone?
(2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone has a molecular weight of 383.49 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,8S)-5-methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone is sourced from PubChem (CID 38353693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).