(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

C32H42ClN5O6 — CID 135113225

IUPAC(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
SMILESCC[C@H]1CN(C(=O)Cc2ccc(O)c(Cl)c2)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/C32H42ClN5O6/c1-5-23-17-38(29(41)16-22-11-12-27(39)24(33)14-22)18-28(40)34-20(4)30(42)36-25(13-19(2)3)32(44)37-26(31(43)35-23)15-21-9-7-6-8-10-21/h6-12,14,19-20,23,25-26,39H,5,13,15-18H2,1-4H3,(H,34,40)(H,35,43)(H,36,42)(H,37,44)/t20-,23+,25+,26+/m1/s1
InChIKeySHRYXYKJVXKESH-UFOFSCLASA-N
MW628.17 g/mol
LogP2.09
Rot. Bonds7

About (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

(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 (PubChem CID 135113225) has the molecular formula C32H42ClN5O6 and a molecular weight of 628.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135113225
Molecular FormulaC32H42ClN5O6
Molecular Weight628.17 g/mol
Exact Mass627.28
IUPAC Name(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
SMILESCC[C@H]1CN(C(=O)Cc2ccc(O)c(Cl)c2)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/C32H42ClN5O6/c1-5-23-17-38(29(41)16-22-11-12-27(39)24(33)14-22)18-28(40)34-20(4)30(42)36-25(13-19(2)3)32(44)37-26(31(43)35-23)15-21-9-7-6-8-10-21/h6-12,14,19-20,23,25-26,39H,5,13,15-18H2,1-4H3,(H,34,40)(H,35,43)(H,36,42)(H,37,44)/t20-,23+,25+,26+/m1/s1
InChIKeySHRYXYKJVXKESH-UFOFSCLASA-N
XLogP2.09
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.17
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-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-(3,4-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,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
(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
(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
6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid
CID 45485819
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(2-pyridin-2-ylacetyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135098798
(3S,6S,9S,15R)-15-benzyl-13-(3-hydroxypropanoyl)-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135114928
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(2-propan-2-yloxyacetyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135089826
(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-[2-(3-hydroxyphenyl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131912154
(4R,7R,10R)-10-benzyl-15-(2-methoxyacetyl)-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137340831

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1CN(C(=O)Cc2ccc(O)c(Cl)c2)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-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?
The InChIKey is SHRYXYKJVXKESH-UFOFSCLASA-N. The full InChI is InChI=1S/C32H42ClN5O6/c1-5-23-17-38(29(41)16-22-11-12-27(39)24(33)14-22)18-28(40)34-20(4)30(42)36-25(13-19(2)3)32(44)37-26(31(43)35-23)15-21-9-7-6-8-10-21/h6-12,14,19-20,23,25-26,39H,5,13,15-18H2,1-4H3,(H,34,40)(H,35,43)(H,36,42)(H,37,44)/t20-,23+,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 628.17 g/mol, XLogP of 2.09, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135113225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).