(3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

C28H43N3O6 — CID 44578337

IUPAC(3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](C[C@@H](C)CC)C(=O)O1
InChIInChI=1S/C28H43N3O6/c1-5-7-11-19(4)24-16-25(33)29-21(15-20-12-9-8-10-13-20)26(34)31-23(17-32)27(35)30-22(28(36)37-24)14-18(3)6-2/h8-10,12-13,18-19,21-24,32H,5-7,11,14-17H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)/t18-,19-,21+,22+,23-,24-/m0/s1
InChIKeyPFPFZGPAFPYTGO-VNJSKBGOSA-N
MW517.67 g/mol
LogP2.25
Rot. Bonds10

About (3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

(3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 44578337) has the molecular formula C28H43N3O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is (3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID44578337
Molecular FormulaC28H43N3O6
Molecular Weight517.67 g/mol
Exact Mass517.32
IUPAC Name(3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](C[C@@H](C)CC)C(=O)O1
InChIInChI=1S/C28H43N3O6/c1-5-7-11-19(4)24-16-25(33)29-21(15-20-12-9-8-10-13-20)26(34)31-23(17-32)27(35)30-22(28(36)37-24)14-18(3)6-2/h8-10,12-13,18-19,21-24,32H,5-7,11,14-17H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)/t18-,19-,21+,22+,23-,24-/m0/s1
InChIKeyPFPFZGPAFPYTGO-VNJSKBGOSA-N
XLogP2.25
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone with MolForge

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Related Compounds

2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide
CID 44578340
(6S,9S,13S)-9-benzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 177404441
(3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 46240350
(3R,6S,9R,13R)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 46240453
(3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-6,9-bis[(4-hydroxyphenyl)methyl]-13-octan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 164617559
(2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone
CID 159046376
3-butan-2-yl-13-hexan-2-yl-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11489547
(3R,6S,9S,13S)-9-[(4-bromophenyl)methyl]-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11649839
(3S,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-(1H-indol-3-ylmethyl)-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 70881974
(3S,6S,9R,12S,15S,18R,21S,24S,27S,31R)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-[(2S)-butan-2-yl]-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 163055873
2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid
CID 46241911
(3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-9-[(2-fluorophenyl)methyl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11670637

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 44578337) is (3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](C[C@@H](C)CC)C(=O)O1.
What is the InChIKey of (3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is PFPFZGPAFPYTGO-VNJSKBGOSA-N. The full InChI is InChI=1S/C28H43N3O6/c1-5-7-11-19(4)24-16-25(33)29-21(15-20-12-9-8-10-13-20)26(34)31-23(17-32)27(35)30-22(28(36)37-24)14-18(3)6-2/h8-10,12-13,18-19,21-24,32H,5-7,11,14-17H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)/t18-,19-,21+,22+,23-,24-/m0/s1.
What are the key properties of (3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
(3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 517.67 g/mol, XLogP of 2.25, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 44578337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).