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

C22H39N3O5 — CID 10202658

IUPAC(3R,6S,9S)-13-hexan-2-yl-6-methyl-3,9-di(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](C(C)C)C(=O)O1
InChIInChI=1S/C22H39N3O5/c1-8-9-10-14(6)16-11-17(26)24-18(12(2)3)21(28)23-15(7)20(27)25-19(13(4)5)22(29)30-16/h12-16,18-19H,8-11H2,1-7H3,(H,23,28)(H,24,26)(H,25,27)/t14?,15-,16?,18-,19+/m0/s1
InChIKeyYVEIVEAWQYFHFP-KRELLBQZSA-N
MW425.57 g/mol
LogP1.91
Rot. Bonds6

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

(3R,6S,9S)-13-hexan-2-yl-6-methyl-3,9-di(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 10202658) has the molecular formula C22H39N3O5 and a molecular weight of 425.57 g/mol. Its IUPAC name is (3R,6S,9S)-13-hexan-2-yl-6-methyl-3,9-di(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-3,9-di(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID10202658
Molecular FormulaC22H39N3O5
Molecular Weight425.57 g/mol
Exact Mass425.29
IUPAC Name(3R,6S,9S)-13-hexan-2-yl-6-methyl-3,9-di(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](C(C)C)C(=O)O1
InChIInChI=1S/C22H39N3O5/c1-8-9-10-14(6)16-11-17(26)24-18(12(2)3)21(28)23-15(7)20(27)25-19(13(4)5)22(29)30-16/h12-16,18-19H,8-11H2,1-7H3,(H,23,28)(H,24,26)(H,25,27)/t14?,15-,16?,18-,19+/m0/s1
InChIKeyYVEIVEAWQYFHFP-KRELLBQZSA-N
XLogP1.91
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6S,9S)-13-hexan-2-yl-6-methyl-3,9-di(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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cyclo[Gly-ObAla(2R-Me,3R-decyl)-N(Me)Leu-aIle-Ser-aThr]
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cyclo[Dap-aThr-Gly-ObAla(2R-Me,3R-hexyl)-N(Me)Leu-aIle]
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(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
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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S)-13-hexan-2-yl-6-methyl-3,9-di(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-3,9-di(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 10202658) is (3R,6S,9S)-13-hexan-2-yl-6-methyl-3,9-di(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-3,9-di(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-3,9-di(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](C(C)C)C(=O)O1.
What is the InChIKey of (3R,6S,9S)-13-hexan-2-yl-6-methyl-3,9-di(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is YVEIVEAWQYFHFP-KRELLBQZSA-N. The full InChI is InChI=1S/C22H39N3O5/c1-8-9-10-14(6)16-11-17(26)24-18(12(2)3)21(28)23-15(7)20(27)25-19(13(4)5)22(29)30-16/h12-16,18-19H,8-11H2,1-7H3,(H,23,28)(H,24,26)(H,25,27)/t14?,15-,16?,18-,19+/m0/s1.
What are the key properties of (3R,6S,9S)-13-hexan-2-yl-6-methyl-3,9-di(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
(3R,6S,9S)-13-hexan-2-yl-6-methyl-3,9-di(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 425.57 g/mol, XLogP of 1.91, 6 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-3,9-di(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 10202658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).