(7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone

C28H38N8O6 — CID 138806179

IUPAC(7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2nonc2C)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O
InChIInChI=1S/C28H38N8O6/c1-4-17(2)23-26(39)30-12-7-15-36-21-16-19(9-10-20(21)31-28(36)41)25(38)29-11-6-14-35(13-5-8-22(37)32-23)27(40)24-18(3)33-42-34-24/h9-10,16-17,23H,4-8,11-15H2,1-3H3,(H,29,38)(H,30,39)(H,31,41)(H,32,37)/t17-,23-/m0/s1
InChIKeyGJTPUNORQJFAPE-SBUREZEXSA-N
MW582.66 g/mol
LogP1.11
Rot. Bonds3

About (7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone

(7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone (PubChem CID 138806179) has the molecular formula C28H38N8O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is (7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone.

Molecular Properties

Compound Name(7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
PubChem CID138806179
Molecular FormulaC28H38N8O6
Molecular Weight582.66 g/mol
Exact Mass582.29
IUPAC Name(7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2nonc2C)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O
InChIInChI=1S/C28H38N8O6/c1-4-17(2)23-26(39)30-12-7-15-36-21-16-19(9-10-20(21)31-28(36)41)25(38)29-11-6-14-35(13-5-8-22(37)32-23)27(40)24-18(3)33-42-34-24/h9-10,16-17,23H,4-8,11-15H2,1-3H3,(H,29,38)(H,30,39)(H,31,41)(H,32,37)/t17-,23-/m0/s1
InChIKeyGJTPUNORQJFAPE-SBUREZEXSA-N
XLogP1.11
TPSA184.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.66
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone with MolForge

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Related Compounds

(7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138807943
(7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138808549
(7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138809660
(7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138807075
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(5-methyl-2H-triazole-4-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166621636
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620657
(8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
CID 138807714
(14S,17R)-14-[(2S)-butan-2-yl]-8-(3,5-difluoropyridine-2-carbonyl)-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137338332
3-butan-2-yl-7-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 22427162
11-(2-cyclohexylethyl)-3-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155508555
N-[2-[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 135105950
(7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone
CID 138807003

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The IUPAC name of (7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone (CID 138806179) is (7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone.
What is the SMILES notation for (7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The canonical SMILES for (7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2nonc2C)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O.
What is the InChIKey of (7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The InChIKey is GJTPUNORQJFAPE-SBUREZEXSA-N. The full InChI is InChI=1S/C28H38N8O6/c1-4-17(2)23-26(39)30-12-7-15-36-21-16-19(9-10-20(21)31-28(36)41)25(38)29-11-6-14-35(13-5-8-22(37)32-23)27(40)24-18(3)33-42-34-24/h9-10,16-17,23H,4-8,11-15H2,1-3H3,(H,29,38)(H,30,39)(H,31,41)(H,32,37)/t17-,23-/m0/s1.
What are the key properties of (7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
(7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone has a molecular weight of 582.66 g/mol, XLogP of 1.11, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone is sourced from PubChem (CID 138806179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).