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

C35H47N3O6 — CID 57396874

IUPAC(3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-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](C2CCCCC2)C(=O)O1
InChIInChI=1S/C35H47N3O6/c1-3-4-14-23(2)28-21-29(40)37-32(30(24-15-8-5-9-16-24)25-17-10-6-11-18-25)34(42)36-27(22-39)33(41)38-31(35(43)44-28)26-19-12-7-13-20-26/h5-6,8-11,15-18,23,26-28,30-32,39H,3-4,7,12-14,19-22H2,1-2H3,(H,36,42)(H,37,40)(H,38,41)/t23-,27+,28-,31+,32-/m0/s1
InChIKeyYBYXVZONKTZEIB-ZCORBZMWSA-N
MW605.78 g/mol
LogP3.99
Rot. Bonds9

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

(3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 57396874) has the molecular formula C35H47N3O6 and a molecular weight of 605.78 g/mol. Its IUPAC name is (3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID57396874
Molecular FormulaC35H47N3O6
Molecular Weight605.78 g/mol
Exact Mass605.35
IUPAC Name(3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-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](C2CCCCC2)C(=O)O1
InChIInChI=1S/C35H47N3O6/c1-3-4-14-23(2)28-21-29(40)37-32(30(24-15-8-5-9-16-24)25-17-10-6-11-18-25)34(42)36-27(22-39)33(41)38-31(35(43)44-28)26-19-12-7-13-20-26/h5-6,8-11,15-18,23,26-28,30-32,39H,3-4,7,12-14,19-22H2,1-2H3,(H,36,42)(H,37,40)(H,38,41)/t23-,27+,28-,31+,32-/m0/s1
InChIKeyYBYXVZONKTZEIB-ZCORBZMWSA-N
XLogP3.99
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-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,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 57396874) is (3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-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,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-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](C2CCCCC2)C(=O)O1.
What is the InChIKey of (3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is YBYXVZONKTZEIB-ZCORBZMWSA-N. The full InChI is InChI=1S/C35H47N3O6/c1-3-4-14-23(2)28-21-29(40)37-32(30(24-15-8-5-9-16-24)25-17-10-6-11-18-25)34(42)36-27(22-39)33(41)38-31(35(43)44-28)26-19-12-7-13-20-26/h5-6,8-11,15-18,23,26-28,30-32,39H,3-4,7,12-14,19-22H2,1-2H3,(H,36,42)(H,37,40)(H,38,41)/t23-,27+,28-,31+,32-/m0/s1.
What are the key properties of (3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
(3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 605.78 g/mol, XLogP of 3.99, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,13S)-9-benzhydryl-3-cyclohexyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 57396874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).