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

C36H43N3O5 — CID 44578328

IUPAC(3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-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](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C36H43N3O5/c1-4-5-15-24(2)30-23-31(40)39-33(32(27-18-11-7-12-19-27)28-20-13-8-14-21-28)35(42)37-25(3)34(41)38-29(36(43)44-30)22-26-16-9-6-10-17-26/h6-14,16-21,24-25,29-30,32-33H,4-5,15,22-23H2,1-3H3,(H,37,42)(H,38,41)(H,39,40)/t24-,25-,29+,30-,33-/m0/s1
InChIKeyBQVLECMLFYHZDZ-DFIXXEOTSA-N
MW597.76 g/mol
LogP4.68
Rot. Bonds9

About (3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-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-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 44578328) has the molecular formula C36H43N3O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is (3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-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-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID44578328
Molecular FormulaC36H43N3O5
Molecular Weight597.76 g/mol
Exact Mass597.32
IUPAC Name(3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-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](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C36H43N3O5/c1-4-5-15-24(2)30-23-31(40)39-33(32(27-18-11-7-12-19-27)28-20-13-8-14-21-28)35(42)37-25(3)34(41)38-29(36(43)44-30)22-26-16-9-6-10-17-26/h6-14,16-21,24-25,29-30,32-33H,4-5,15,22-23H2,1-3H3,(H,37,42)(H,38,41)(H,39,40)/t24-,25-,29+,30-,33-/m0/s1
InChIKeyBQVLECMLFYHZDZ-DFIXXEOTSA-N
XLogP4.68
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-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-methyl-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-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 44578328) is (3R,6S,9S,13S)-9-benzhydryl-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-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-methyl-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-methyl-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](C)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-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is BQVLECMLFYHZDZ-DFIXXEOTSA-N. The full InChI is InChI=1S/C36H43N3O5/c1-4-5-15-24(2)30-23-31(40)39-33(32(27-18-11-7-12-19-27)28-20-13-8-14-21-28)35(42)37-25(3)34(41)38-29(36(43)44-30)22-26-16-9-6-10-17-26/h6-14,16-21,24-25,29-30,32-33H,4-5,15,22-23H2,1-3H3,(H,37,42)(H,38,41)(H,39,40)/t24-,25-,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-methyl-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-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 597.76 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 44578328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).