(3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C42H59N3O9 — CID 156582279

IUPAC(3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@@H]1C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)O[C@@H](C(C)C)C(=O)N1C
InChIInChI=1S/C42H59N3O9/c1-25(2)22-31-40(49)52-35(27(5)6)38(47)44(10)33(24-30-20-16-13-17-21-30)42(51)54-36(28(7)8)39(48)45(11)32(23-29-18-14-12-15-19-29)41(50)53-34(26(3)4)37(46)43(31)9/h12-21,25-28,31-36H,22-24H2,1-11H3/t31-,32-,33-,34+,35+,36+/m1/s1
InChIKeyVMWJARAMMKGYIN-KKNHVHQESA-N
MW749.95 g/mol
LogP4.72
Rot. Bonds9

About (3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

(3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 156582279) has the molecular formula C42H59N3O9 and a molecular weight of 749.95 g/mol. Its IUPAC name is (3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID156582279
Molecular FormulaC42H59N3O9
Molecular Weight749.95 g/mol
Exact Mass749.43
IUPAC Name(3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@@H]1C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)O[C@@H](C(C)C)C(=O)N1C
InChIInChI=1S/C42H59N3O9/c1-25(2)22-31-40(49)52-35(27(5)6)38(47)44(10)33(24-30-20-16-13-17-21-30)42(51)54-36(28(7)8)39(48)45(11)32(23-29-18-14-12-15-19-29)41(50)53-34(26(3)4)37(46)43(31)9/h12-21,25-28,31-36H,22-24H2,1-11H3/t31-,32-,33-,34+,35+,36+/m1/s1
InChIKeyVMWJARAMMKGYIN-KKNHVHQESA-N
XLogP4.72
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.95
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 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

Beauvericin
CID 3007984
Ulongapeptin
CID 10974841
(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-dibenzyl-3,9,15,21-tetraisobutyl-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclo-tetracosane-2,5,8,11,14,17,20,23-octaone
CID 159590
[(1R)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 445645
1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9798935
1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9891805
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 1-phenethyl-3-phenyl-propyl ester
CID 15380471
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 15380474
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
IB-01212
CID 11520915
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3,3-diphenyl-propyl ester
CID 44295523
[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-phenylpropanoate
CID 155517896

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 156582279) is (3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC(C)C[C@@H]1C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)O[C@@H](C(C)C)C(=O)N1C.
What is the InChIKey of (3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is VMWJARAMMKGYIN-KKNHVHQESA-N. The full InChI is InChI=1S/C42H59N3O9/c1-25(2)22-31-40(49)52-35(27(5)6)38(47)44(10)33(24-30-20-16-13-17-21-30)42(51)54-36(28(7)8)39(48)45(11)32(23-29-18-14-12-15-19-29)41(50)53-34(26(3)4)37(46)43(31)9/h12-21,25-28,31-36H,22-24H2,1-11H3/t31-,32-,33-,34+,35+,36+/m1/s1.
What are the key properties of (3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
(3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 749.95 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,12S,15R,18S)-3,9-dibenzyl-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 156582279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).