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

C33H45N3O5 — CID 44578334

IUPAC(3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-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](CC(C)C)C(=O)O1
InChIInChI=1S/C33H45N3O5/c1-6-7-14-22(4)27-20-28(37)36-30(29(24-15-10-8-11-16-24)25-17-12-9-13-18-25)32(39)34-23(5)31(38)35-26(19-21(2)3)33(40)41-27/h8-13,15-18,21-23,26-27,29-30H,6-7,14,19-20H2,1-5H3,(H,34,39)(H,35,38)(H,36,37)/t22-,23+,26+,27-,30-/m0/s1
InChIKeyINZUFUKKBNFQCO-OBVJZYNASA-N
MW563.74 g/mol
LogP4.48
Rot. Bonds9

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

(3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 44578334) has the molecular formula C33H45N3O5 and a molecular weight of 563.74 g/mol. Its IUPAC name is (3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID44578334
Molecular FormulaC33H45N3O5
Molecular Weight563.74 g/mol
Exact Mass563.34
IUPAC Name(3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-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](CC(C)C)C(=O)O1
InChIInChI=1S/C33H45N3O5/c1-6-7-14-22(4)27-20-28(37)36-30(29(24-15-10-8-11-16-24)25-17-12-9-13-18-25)32(39)34-23(5)31(38)35-26(19-21(2)3)33(40)41-27/h8-13,15-18,21-23,26-27,29-30H,6-7,14,19-20H2,1-5H3,(H,34,39)(H,35,38)(H,36,37)/t22-,23+,26+,27-,30-/m0/s1
InChIKeyINZUFUKKBNFQCO-OBVJZYNASA-N
XLogP4.48
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-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,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 44578334) is (3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-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](CC(C)C)C(=O)O1.
What is the InChIKey of (3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is INZUFUKKBNFQCO-OBVJZYNASA-N. The full InChI is InChI=1S/C33H45N3O5/c1-6-7-14-22(4)27-20-28(37)36-30(29(24-15-10-8-11-16-24)25-17-12-9-13-18-25)32(39)34-23(5)31(38)35-26(19-21(2)3)33(40)41-27/h8-13,15-18,21-23,26-27,29-30H,6-7,14,19-20H2,1-5H3,(H,34,39)(H,35,38)(H,36,37)/t22-,23+,26+,27-,30-/m0/s1.
What are the key properties of (3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
(3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 563.74 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 44578334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).