(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C36H66N6O6 — CID 146035611

IUPAC(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C36H66N6O6/c1-13-22(10)28-34(46)39-27(18-21(8)9)33(45)41-30(24(12)15-3)36(48)42-29(23(11)14-2)35(47)38-25(16-19(4)5)31(43)37-26(17-20(6)7)32(44)40-28/h19-30H,13-18H2,1-12H3,(H,37,43)(H,38,47)(H,39,46)(H,40,44)(H,41,45)(H,42,48)/t22-,23-,24-,25-,26+,27-,28-,29-,30+/m0/s1
InChIKeyFWRMXZJICBUHLB-VEDPMBGDSA-N
MW678.96 g/mol
LogP3.19
Rot. Bonds12

About (3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 146035611) has the molecular formula C36H66N6O6 and a molecular weight of 678.96 g/mol. Its IUPAC name is (3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID146035611
Molecular FormulaC36H66N6O6
Molecular Weight678.96 g/mol
Exact Mass678.50
IUPAC Name(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C36H66N6O6/c1-13-22(10)28-34(46)39-27(18-21(8)9)33(45)41-30(24(12)15-3)36(48)42-29(23(11)14-2)35(47)38-25(16-19(4)5)31(43)37-26(17-20(6)7)32(44)40-28/h19-30H,13-18H2,1-12H3,(H,37,43)(H,38,47)(H,39,46)(H,40,44)(H,41,45)(H,42,48)/t22-,23-,24-,25-,26+,27-,28-,29-,30+/m0/s1
InChIKeyFWRMXZJICBUHLB-VEDPMBGDSA-N
XLogP3.19
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.96
LogP ≤ 53.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-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

(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
CID 15226952
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
(3S,6S)-3,6-bis[(2R)-butan-2-yl]piperazine-2,5-dione
CID 7076241
3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 139291189
(3R,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 23278156
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795
3-butan-2-yl-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162815793
(3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 162908531
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
2-[(2R,5R)-5-[(2R)-butan-2-yl]-3,6-dioxopiperazin-2-yl]acetamide
CID 163061596
(3S,6S,9S)-6-butan-2-yl-1-ethylphosphanyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7-triazonane-2,5,8-trione
CID 175549992
3-butan-2-yl-6-methylpiperazine-2,5-dione
CID 45359405

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 146035611) is (3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is FWRMXZJICBUHLB-VEDPMBGDSA-N. The full InChI is InChI=1S/C36H66N6O6/c1-13-22(10)28-34(46)39-27(18-21(8)9)33(45)41-30(24(12)15-3)36(48)42-29(23(11)14-2)35(47)38-25(16-19(4)5)31(43)37-26(17-20(6)7)32(44)40-28/h19-30H,13-18H2,1-12H3,(H,37,43)(H,38,47)(H,39,46)(H,40,44)(H,41,45)(H,42,48)/t22-,23-,24-,25-,26+,27-,28-,29-,30+/m0/s1.
What are the key properties of (3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 678.96 g/mol, XLogP of 3.19, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 146035611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).