(9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

C24H38N4O5 — CID 110063085

IUPAC(9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESCC(C)Cc1cc(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)on1
InChIInChI=1S/C24H38N4O5/c1-16(2)13-19-14-20(33-27-19)22(30)28-10-8-24(9-11-28)7-5-6-12-32-15-17(3)25-21(29)18(4)26-23(24)31/h14,16-18H,5-13,15H2,1-4H3,(H,25,29)(H,26,31)/t17-,18-/m0/s1
InChIKeyXNEFLONXQRILJT-ROUUACIJSA-N
MW462.59 g/mol
LogP2.31
Rot. Bonds3

About (9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

(9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (PubChem CID 110063085) has the molecular formula C24H38N4O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is (9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.

Molecular Properties

Compound Name(9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
PubChem CID110063085
Molecular FormulaC24H38N4O5
Molecular Weight462.59 g/mol
Exact Mass462.28
IUPAC Name(9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESCC(C)Cc1cc(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)on1
InChIInChI=1S/C24H38N4O5/c1-16(2)13-19-14-20(33-27-19)22(30)28-10-8-24(9-11-28)7-5-6-12-32-15-17(3)25-21(29)18(4)26-23(24)31/h14,16-18H,5-13,15H2,1-4H3,(H,25,29)(H,26,31)/t17-,18-/m0/s1
InChIKeyXNEFLONXQRILJT-ROUUACIJSA-N
XLogP2.31
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The IUPAC name of (9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (CID 110063085) is (9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.
What is the SMILES notation for (9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The canonical SMILES for (9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is CC(C)Cc1cc(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)on1.
What is the InChIKey of (9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The InChIKey is XNEFLONXQRILJT-ROUUACIJSA-N. The full InChI is InChI=1S/C24H38N4O5/c1-16(2)13-19-14-20(33-27-19)22(30)28-10-8-24(9-11-28)7-5-6-12-32-15-17(3)25-21(29)18(4)26-23(24)31/h14,16-18H,5-13,15H2,1-4H3,(H,25,29)(H,26,31)/t17-,18-/m0/s1.
What are the key properties of (9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
(9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione has a molecular weight of 462.59 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is sourced from PubChem (CID 110063085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).