(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

C29H43N5O6S — CID 135116055

IUPAC(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
SMILESCSCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C29H43N5O6S/c1-18(2)25-28(38)32-22(12-14-41-4)27(37)30-19(3)26(36)31-21(15-20-9-6-5-7-10-20)16-34(17-24(35)33-25)29(39)23-11-8-13-40-23/h5-7,9-10,18-19,21-23,25H,8,11-17H2,1-4H3,(H,30,37)(H,31,36)(H,32,38)(H,33,35)/t19-,21+,22-,23+,25-/m0/s1
InChIKeyKMMVAADWHKDABG-CFBSLSOZSA-N
MW589.76 g/mol
LogP0.62
Rot. Bonds7

About (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

(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 (PubChem CID 135116055) has the molecular formula C29H43N5O6S and a molecular weight of 589.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135116055
Molecular FormulaC29H43N5O6S
Molecular Weight589.76 g/mol
Exact Mass589.29
IUPAC Name(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
SMILESCSCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C29H43N5O6S/c1-18(2)25-28(38)32-22(12-14-41-4)27(37)30-19(3)26(36)31-21(15-20-9-6-5-7-10-20)16-34(17-24(35)33-25)29(39)23-11-8-13-40-23/h5-7,9-10,18-19,21-23,25H,8,11-17H2,1-4H3,(H,30,37)(H,31,36)(H,32,38)(H,33,35)/t19-,21+,22-,23+,25-/m0/s1
InChIKeyKMMVAADWHKDABG-CFBSLSOZSA-N
XLogP0.62
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.76
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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-propan-2-yloxyacetyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135089826
(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)-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-(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-(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
(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-(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
(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-(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)-13-[(2R)-oxolane-2-carbonyl]-9-propan-2-yl-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)-13-[(2R)-oxolane-2-carbonyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 135116055) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C(=O)[C@H]2CCCO2)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)-13-[(2R)-oxolane-2-carbonyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is KMMVAADWHKDABG-CFBSLSOZSA-N. The full InChI is InChI=1S/C29H43N5O6S/c1-18(2)25-28(38)32-22(12-14-41-4)27(37)30-19(3)26(36)31-21(15-20-9-6-5-7-10-20)16-34(17-24(35)33-25)29(39)23-11-8-13-40-23/h5-7,9-10,18-19,21-23,25H,8,11-17H2,1-4H3,(H,30,37)(H,31,36)(H,32,38)(H,33,35)/t19-,21+,22-,23+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 589.76 g/mol, XLogP of 0.62, 7 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)-13-[(2R)-oxolane-2-carbonyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135116055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).