2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide

C35H50N6O9S — CID 135103010

IUPAC2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(S(=O)(=O)N2CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C2)ccc1OC
InChIInChI=1S/C35H50N6O9S/c1-20(2)15-27-35(46)39-28(16-23-9-11-24(49-7)12-10-23)34(45)37-22(5)32(43)40-29(21(3)4)18-41(19-31(42)38-27)51(47,48)25-13-14-30(50-8)26(17-25)33(44)36-6/h9-14,17,20-22,27-29H,15-16,18-19H2,1-8H3,(H,36,44)(H,37,45)(H,38,42)(H,39,46)(H,40,43)/t22-,27+,28+,29-/m1/s1
InChIKeyGDYZHOIPKFSSRQ-KZNIJNHCSA-N
MW730.89 g/mol
LogP0.97
Rot. Bonds10

About 2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide

2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide (PubChem CID 135103010) has the molecular formula C35H50N6O9S and a molecular weight of 730.89 g/mol. Its IUPAC name is 2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide
PubChem CID135103010
Molecular FormulaC35H50N6O9S
Molecular Weight730.89 g/mol
Exact Mass730.34
IUPAC Name2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(S(=O)(=O)N2CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C2)ccc1OC
InChIInChI=1S/C35H50N6O9S/c1-20(2)15-27-35(46)39-28(16-23-9-11-24(49-7)12-10-23)34(45)37-22(5)32(43)40-29(21(3)4)18-41(19-31(42)38-27)51(47,48)25-13-14-30(50-8)26(17-25)33(44)36-6/h9-14,17,20-22,27-29H,15-16,18-19H2,1-8H3,(H,36,44)(H,37,45)(H,38,42)(H,39,46)(H,40,43)/t22-,27+,28+,29-/m1/s1
InChIKeyGDYZHOIPKFSSRQ-KZNIJNHCSA-N
XLogP0.97
TPSA201.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.89
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide with MolForge

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Related Compounds

(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-13-[2-(4-methylsulfonylphenyl)acetyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135120252
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135118854
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(pyridin-2-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135090060
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135100106
(3R,6S,9S,15S)-13-[2-(2-methoxyethylamino)-1-methylbenzimidazole-5-carbonyl]-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135102520
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-methoxy-N-methylbenzamide
CID 6471850
(3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135093461
(3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135118850
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671765
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671764
5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 133203803
2-methoxy-N-[(4-methylphenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591213

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide?
The IUPAC name of 2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide (CID 135103010) is 2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide.
What is the SMILES notation for 2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide?
The canonical SMILES for 2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide is CNC(=O)c1cc(S(=O)(=O)N2CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C2)ccc1OC.
What is the InChIKey of 2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide?
The InChIKey is GDYZHOIPKFSSRQ-KZNIJNHCSA-N. The full InChI is InChI=1S/C35H50N6O9S/c1-20(2)15-27-35(46)39-28(16-23-9-11-24(49-7)12-10-23)34(45)37-22(5)32(43)40-29(21(3)4)18-41(19-31(42)38-27)51(47,48)25-13-14-30(50-8)26(17-25)33(44)36-6/h9-14,17,20-22,27-29H,15-16,18-19H2,1-8H3,(H,36,44)(H,37,45)(H,38,42)(H,39,46)(H,40,43)/t22-,27+,28+,29-/m1/s1.
What are the key properties of 2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide?
2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide has a molecular weight of 730.89 g/mol, XLogP of 0.97, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide is sourced from PubChem (CID 135103010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).