(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

C32H46N8O6S — CID 135110308

IUPAC(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
SMILESCSCC[C@@H]1NC(=O)C(C(C)C)NC(=O)[C@@H](C)NC(=O)CN(C(=O)c2cn(C)cn2)C[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C32H46N8O6S/c1-19(2)27-31(45)37-24(12-13-47-6)30(44)35-21(4)28(42)36-23(14-22-10-8-7-9-11-22)15-40(32(46)25-16-39(5)18-33-25)17-26(41)34-20(3)29(43)38-27/h7-11,16,18-21,23-24,27H,12-15,17H2,1-6H3,(H,34,41)(H,35,44)(H,36,42)(H,37,45)(H,38,43)/t20-,21+,23-,24+,27?/m1/s1
InChIKeyZPLTUBSHDZHYFE-QRBXOFJKSA-N
MW670.84 g/mol
LogP-0.01
Rot. Bonds7

About (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

(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 (PubChem CID 135110308) has the molecular formula C32H46N8O6S and a molecular weight of 670.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135110308
Molecular FormulaC32H46N8O6S
Molecular Weight670.84 g/mol
Exact Mass670.33
IUPAC Name(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
SMILESCSCC[C@@H]1NC(=O)C(C(C)C)NC(=O)[C@@H](C)NC(=O)CN(C(=O)c2cn(C)cn2)C[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C32H46N8O6S/c1-19(2)27-31(45)37-24(12-13-47-6)30(44)35-21(4)28(42)36-23(14-22-10-8-7-9-11-22)15-40(32(46)25-16-39(5)18-33-25)17-26(41)34-20(3)29(43)38-27/h7-11,16,18-21,23-24,27H,12-15,17H2,1-6H3,(H,34,41)(H,35,44)(H,36,42)(H,37,45)(H,38,43)/t20-,21+,23-,24+,27?/m1/s1
InChIKeyZPLTUBSHDZHYFE-QRBXOFJKSA-N
XLogP-0.01
TPSA183.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.84
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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,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
(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-(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)-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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@@H]1NC(=O)C(C(C)C)NC(=O)[C@@H](C)NC(=O)CN(C(=O)c2cn(C)cn2)C[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (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?
The InChIKey is ZPLTUBSHDZHYFE-QRBXOFJKSA-N. The full InChI is InChI=1S/C32H46N8O6S/c1-19(2)27-31(45)37-24(12-13-47-6)30(44)35-21(4)28(42)36-23(14-22-10-8-7-9-11-22)15-40(32(46)25-16-39(5)18-33-25)17-26(41)34-20(3)29(43)38-27/h7-11,16,18-21,23-24,27H,12-15,17H2,1-6H3,(H,34,41)(H,35,44)(H,36,42)(H,37,45)(H,38,43)/t20-,21+,23-,24+,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 670.84 g/mol, XLogP of -0.01, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135110308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).