N-[(2S,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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

C35H30N4O4 — CID 70824401

IUPACN-[(2S,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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
SMILESCN(C(=O)c1ccccc1)[C@@H]1C[C@H]2O[C@@](C)([C@@H]1CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C35H30N4O4/c1-35-23(18-40)26(37(2)34(42)19-10-4-3-5-11-19)16-27(43-35)38-24-14-8-6-12-20(24)29-30-22(17-36-33(30)41)28-21-13-7-9-15-25(21)39(35)32(28)31(29)38/h3-15,23,26-27,40H,16-18H2,1-2H3,(H,36,41)/t23-,26-,27-,35+/m1/s1
InChIKeyOJTAMGTURZORAR-HUJNELBISA-N
MW570.65 g/mol
LogP5.50
Rot. Bonds3

About N-[(2S,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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 70824401) has the molecular formula C35H30N4O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[(2S,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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 CID70824401
Molecular FormulaC35H30N4O4
Molecular Weight570.65 g/mol
Exact Mass570.23
IUPAC NameN-[(2S,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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
SMILESCN(C(=O)c1ccccc1)[C@@H]1C[C@H]2O[C@@](C)([C@@H]1CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C35H30N4O4/c1-35-23(18-40)26(37(2)34(42)19-10-4-3-5-11-19)16-27(43-35)38-24-14-8-6-12-20(24)29-30-22(17-36-33(30)41)28-21-13-7-9-15-25(21)39(35)32(28)31(29)38/h3-15,23,26-27,40H,16-18H2,1-2H3,(H,36,41)/t23-,26-,27-,35+/m1/s1
InChIKeyOJTAMGTURZORAR-HUJNELBISA-N
XLogP5.50
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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 70824401) is N-[(2S,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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 CN(C(=O)c1ccccc1)[C@@H]1C[C@H]2O[C@@](C)([C@@H]1CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.
What is the InChIKey of N-[(2S,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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 OJTAMGTURZORAR-HUJNELBISA-N. The full InChI is InChI=1S/C35H30N4O4/c1-35-23(18-40)26(37(2)34(42)19-10-4-3-5-11-19)16-27(43-35)38-24-14-8-6-12-20(24)29-30-22(17-36-33(30)41)28-21-13-7-9-15-25(21)39(35)32(28)31(29)38/h3-15,23,26-27,40H,16-18H2,1-2H3,(H,36,41)/t23-,26-,27-,35+/m1/s1.
What are the key properties of N-[(2S,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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 570.65 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-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 70824401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).