(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

C32H42N6O8S — CID 135109401

IUPAC(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C32H42N6O8S/c1-6-22-17-38(47(44,45)23-12-13-26-27(16-23)46-32(43)37(26)5)18-28(39)33-20(4)29(40)35-24(14-19(2)3)31(42)36-25(30(41)34-22)15-21-10-8-7-9-11-21/h7-13,16,19-20,22,24-25H,6,14-15,17-18H2,1-5H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)/t20-,22+,24+,25+/m1/s1
InChIKeyPWZNEVVSAFJXKF-VQPAQMSKSA-N
MW670.79 g/mol
LogP0.79
Rot. Bonds7

About (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 135109401) has the molecular formula C32H42N6O8S and a molecular weight of 670.79 g/mol. Its IUPAC name is (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
PubChem CID135109401
Molecular FormulaC32H42N6O8S
Molecular Weight670.79 g/mol
Exact Mass670.28
IUPAC Name(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C32H42N6O8S/c1-6-22-17-38(47(44,45)23-12-13-26-27(16-23)46-32(43)37(26)5)18-28(39)33-20(4)29(40)35-24(14-19(2)3)31(42)36-25(30(41)34-22)15-21-10-8-7-9-11-21/h7-13,16,19-20,22,24-25H,6,14-15,17-18H2,1-5H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)/t20-,22+,24+,25+/m1/s1
InChIKeyPWZNEVVSAFJXKF-VQPAQMSKSA-N
XLogP0.79
TPSA188.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.79
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135113560
(3S,6S,9R,15S)-3-benzyl-13-[2-(3-chloro-4-hydroxyphenyl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135113225
(3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135095129
(3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135094939
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
6-(3-hydroxyazetidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 55178205
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
6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
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N-[(2R)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92665417
3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
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3-methyl-6-(3-phenoxypiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 110605467

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 135109401) is (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is CC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is PWZNEVVSAFJXKF-VQPAQMSKSA-N. The full InChI is InChI=1S/C32H42N6O8S/c1-6-22-17-38(47(44,45)23-12-13-26-27(16-23)46-32(43)37(26)5)18-28(39)33-20(4)29(40)35-24(14-19(2)3)31(42)36-25(30(41)34-22)15-21-10-8-7-9-11-21/h7-13,16,19-20,22,24-25H,6,14-15,17-18H2,1-5H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)/t20-,22+,24+,25+/m1/s1.
What are the key properties of (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 670.79 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135109401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).