N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide

C36H32N4O4 — CID 118580060

IUPACN-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
SMILESCO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@@]2(C)O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C36H32N4O4/c1-35-18-26(38(3)34(42)20-12-6-5-7-13-20)32(43-4)36(2,44-35)40-25-17-11-8-14-21(25)27-23-19-37-33(41)29(23)28-22-15-9-10-16-24(22)39(35)31(28)30(27)40/h5-17,26,32H,18-19H2,1-4H3,(H,37,41)/t26-,32-,35-,36+/m1/s1
InChIKeyLZEOABJKFGRCLP-CPTHWBLCSA-N
MW584.68 g/mol
LogP6.08
Rot. Bonds3

About N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide

N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide (PubChem CID 118580060) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
PubChem CID118580060
Molecular FormulaC36H32N4O4
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC NameN-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
SMILESCO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@@]2(C)O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C36H32N4O4/c1-35-18-26(38(3)34(42)20-12-6-5-7-13-20)32(43-4)36(2,44-35)40-25-17-11-8-14-21(25)27-23-19-37-33(41)29(23)28-22-15-9-10-16-24(22)39(35)31(28)30(27)40/h5-17,26,32H,18-19H2,1-4H3,(H,37,41)/t26-,32-,35-,36+/m1/s1
InChIKeyLZEOABJKFGRCLP-CPTHWBLCSA-N
XLogP6.08
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide?
The IUPAC name of N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide (CID 118580060) is N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide.
What is the SMILES notation for N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide?
The canonical SMILES for N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide is CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@@]2(C)O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.
What is the InChIKey of N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide?
The InChIKey is LZEOABJKFGRCLP-CPTHWBLCSA-N. The full InChI is InChI=1S/C36H32N4O4/c1-35-18-26(38(3)34(42)20-12-6-5-7-13-20)32(43-4)36(2,44-35)40-25-17-11-8-14-21(25)27-23-19-37-33(41)29(23)28-22-15-9-10-16-24(22)39(35)31(28)30(27)40/h5-17,26,32H,18-19H2,1-4H3,(H,37,41)/t26-,32-,35-,36+/m1/s1.
What are the key properties of N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide?
N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide has a molecular weight of 584.68 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide is sourced from PubChem (CID 118580060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).