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

C36H43N3O6 — CID 44578286

IUPAC(3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C36H43N3O6/c1-3-4-14-24(2)30-22-31(41)39-33(32(26-17-10-6-11-18-26)27-19-12-7-13-20-27)35(43)38-29(23-40)34(42)37-28(36(44)45-30)21-25-15-8-5-9-16-25/h5-13,15-20,24,28-30,32-33,40H,3-4,14,21-23H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)/t24-,28+,29-,30-,33-/m0/s1
InChIKeyVCNHWGSXAJOATR-LVVAXXGVSA-N
MW613.76 g/mol
LogP3.65
Rot. Bonds10

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

(3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 44578286) has the molecular formula C36H43N3O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is (3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID44578286
Molecular FormulaC36H43N3O6
Molecular Weight613.76 g/mol
Exact Mass613.32
IUPAC Name(3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C36H43N3O6/c1-3-4-14-24(2)30-22-31(41)39-33(32(26-17-10-6-11-18-26)27-19-12-7-13-20-27)35(43)38-29(23-40)34(42)37-28(36(44)45-30)21-25-15-8-5-9-16-25/h5-13,15-20,24,28-30,32-33,40H,3-4,14,21-23H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)/t24-,28+,29-,30-,33-/m0/s1
InChIKeyVCNHWGSXAJOATR-LVVAXXGVSA-N
XLogP3.65
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.76
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 44578286) is (3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)O1.
What is the InChIKey of (3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is VCNHWGSXAJOATR-LVVAXXGVSA-N. The full InChI is InChI=1S/C36H43N3O6/c1-3-4-14-24(2)30-22-31(41)39-33(32(26-17-10-6-11-18-26)27-19-12-7-13-20-27)35(43)38-29(23-40)34(42)37-28(36(44)45-30)21-25-15-8-5-9-16-25/h5-13,15-20,24,28-30,32-33,40H,3-4,14,21-23H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)/t24-,28+,29-,30-,33-/m0/s1.
What are the key properties of (3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
(3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 613.76 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 44578286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).