(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

C29H45N5O6S — CID 135089826

IUPAC(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
SMILESCSCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C(=O)COC(C)C)C[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C29H45N5O6S/c1-18(2)26-29(39)32-23(12-13-41-6)28(38)30-20(5)27(37)31-22(14-21-10-8-7-9-11-21)15-34(16-24(35)33-26)25(36)17-40-19(3)4/h7-11,18-20,22-23,26H,12-17H2,1-6H3,(H,30,38)(H,31,37)(H,32,39)(H,33,35)/t20-,22+,23-,26-/m0/s1
InChIKeyNEJWBCXUTDPWPA-VBZBYZBJSA-N
MW591.78 g/mol
LogP0.86
Rot. Bonds9

About (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

(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 (PubChem CID 135089826) has the molecular formula C29H45N5O6S and a molecular weight of 591.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135089826
Molecular FormulaC29H45N5O6S
Molecular Weight591.78 g/mol
Exact Mass591.31
IUPAC Name(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
SMILESCSCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C(=O)COC(C)C)C[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C29H45N5O6S/c1-18(2)26-29(39)32-23(12-13-41-6)28(38)30-20(5)27(37)31-22(14-21-10-8-7-9-11-21)15-34(16-24(35)33-26)25(36)17-40-19(3)4/h7-11,18-20,22-23,26H,12-17H2,1-6H3,(H,30,38)(H,31,37)(H,32,39)(H,33,35)/t20-,22+,23-,26-/m0/s1
InChIKeyNEJWBCXUTDPWPA-VBZBYZBJSA-N
XLogP0.86
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.78
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-pyridin-2-ylacetyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135098798
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135089714
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(pyrazine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135101698
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-13-[(2R)-oxolane-2-carbonyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135116055
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135115196
(3S,6S,9S,12R,18R)-18-benzyl-3,12-dimethyl-16-(1-methylimidazole-4-carbonyl)-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135110308
(4R,7S,10S,13S,19S)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135092174
(4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135105154
(3S,6S,9S,12R,18R)-18-benzyl-3,12-dimethyl-16-(1-methylbenzimidazole-5-carbonyl)-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135115578
(4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-15-[(2S)-2-hydroxypropanoyl]-4-methyl-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135096655
(4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(1-methylpyrrole-2-carbonyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135111283

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C(=O)COC(C)C)C[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (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?
The InChIKey is NEJWBCXUTDPWPA-VBZBYZBJSA-N. The full InChI is InChI=1S/C29H45N5O6S/c1-18(2)26-29(39)32-23(12-13-41-6)28(38)30-20(5)27(37)31-22(14-21-10-8-7-9-11-21)15-34(16-24(35)33-26)25(36)17-40-19(3)4/h7-11,18-20,22-23,26H,12-17H2,1-6H3,(H,30,38)(H,31,37)(H,32,39)(H,33,35)/t20-,22+,23-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 591.78 g/mol, XLogP of 0.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135089826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).