(3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

C23H41N3O5 — CID 10225225

IUPAC(3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCC(C)C1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1
InChIInChI=1S/C23H41N3O5/c1-8-9-10-15(6)18-12-19(27)26-20(14(4)5)22(29)24-16(7)21(28)25-17(11-13(2)3)23(30)31-18/h13-18,20H,8-12H2,1-7H3,(H,24,29)(H,25,28)(H,26,27)/t15?,16-,17+,18?,20-/m0/s1
InChIKeyQYCQLTKYMZKSTQ-XKRKNNOESA-N
MW439.60 g/mol
LogP2.30
Rot. Bonds7

About (3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

(3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 10225225) has the molecular formula C23H41N3O5 and a molecular weight of 439.60 g/mol. Its IUPAC name is (3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID10225225
Molecular FormulaC23H41N3O5
Molecular Weight439.60 g/mol
Exact Mass439.30
IUPAC Name(3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCC(C)C1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1
InChIInChI=1S/C23H41N3O5/c1-8-9-10-15(6)18-12-19(27)26-20(14(4)5)22(29)24-16(7)21(28)25-17(11-13(2)3)23(30)31-18/h13-18,20H,8-12H2,1-7H3,(H,24,29)(H,25,28)(H,26,27)/t15?,16-,17+,18?,20-/m0/s1
InChIKeyQYCQLTKYMZKSTQ-XKRKNNOESA-N
XLogP2.30
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone with MolForge

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Related Compounds

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Emericellamide B
CID 16216152
Globomycin
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ethyl (3S,4S)-8-amino-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]octanoate
CID 444339
(3R,4S,5S)-Tert-butyl 4-((S)-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoate
CID 10672563
cyclo[Gly-ObAla(2R-Me,3R-decyl)-N(Me)Leu-aIle-Ser-aThr]
CID 76328341
(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 138478580
cyclo[Dap-aThr-Gly-ObAla(2R-Me,3R-hexyl)-N(Me)Leu-aIle]
CID 138478799
(3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 138478834
cyclo[Dap-aThr-Gly-ObAla(2R-Me,3R-decyl)-N(Me)Leu-aIle]
CID 138478867
cyclo[Dab-aThr-Gly-ObAla(2R-Me,3R-decyl)-N(Me)Leu-Ile]
CID 138478932

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 10225225) is (3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is CCCCC(C)C1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1.
What is the InChIKey of (3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is QYCQLTKYMZKSTQ-XKRKNNOESA-N. The full InChI is InChI=1S/C23H41N3O5/c1-8-9-10-15(6)18-12-19(27)26-20(14(4)5)22(29)24-16(7)21(28)25-17(11-13(2)3)23(30)31-18/h13-18,20H,8-12H2,1-7H3,(H,24,29)(H,25,28)(H,26,27)/t15?,16-,17+,18?,20-/m0/s1.
What are the key properties of (3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
(3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 439.60 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 10225225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).