(10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione

C29H38N6O5S — CID 162635375

IUPAC(10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
SMILESCCc1ccc(C(=O)N2CCCNC(=O)c3ccc(OC)c(c3)OCCn3nc(C)nc3[C@H](C(C)C)NC(=O)C2)s1
InChIInChI=1S/C29H38N6O5S/c1-6-21-9-11-24(41-21)29(38)34-13-7-12-30-28(37)20-8-10-22(39-5)23(16-20)40-15-14-35-27(31-19(4)33-35)26(18(2)3)32-25(36)17-34/h8-11,16,18,26H,6-7,12-15,17H2,1-5H3,(H,30,37)(H,32,36)/t26-/m0/s1
InChIKeySYSFMFKZCAZDDW-SANMLTNESA-N
MW582.73 g/mol
LogP3.39
Rot. Bonds4

About (10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione

(10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione (PubChem CID 162635375) has the molecular formula C29H38N6O5S and a molecular weight of 582.73 g/mol. Its IUPAC name is (10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione.

Molecular Properties

Compound Name(10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
PubChem CID162635375
Molecular FormulaC29H38N6O5S
Molecular Weight582.73 g/mol
Exact Mass582.26
IUPAC Name(10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
SMILESCCc1ccc(C(=O)N2CCCNC(=O)c3ccc(OC)c(c3)OCCn3nc(C)nc3[C@H](C(C)C)NC(=O)C2)s1
InChIInChI=1S/C29H38N6O5S/c1-6-21-9-11-24(41-21)29(38)34-13-7-12-30-28(37)20-8-10-22(39-5)23(16-20)40-15-14-35-27(31-19(4)33-35)26(18(2)3)32-25(36)17-34/h8-11,16,18,26H,6-7,12-15,17H2,1-5H3,(H,30,37)(H,32,36)/t26-/m0/s1
InChIKeySYSFMFKZCAZDDW-SANMLTNESA-N
XLogP3.39
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione with MolForge

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Related Compounds

(10S)-14-(imidazo[1,2-b]pyridazine-3-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162630739
(10S)-23-methoxy-7-methyl-14-(2-methyl-3H-benzimidazole-5-carbonyl)-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162638605
(10S)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162630137
(10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162627953
(10S)-14-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162627759
(10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162634484
(10S)-22-methoxy-7-methyl-14-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.2.2.05,9]tetracosa-1(22),6,8,20,23-pentaene-12,19-dione
CID 163317168
(10R)-22-methoxy-14-(1,2-oxazole-5-carbonyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
CID 155915599
(10R)-22-methoxy-14-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
CID 155505405
(10R)-22-methoxy-14-(3-methylbutanoyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
CID 155913413
(10R)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
CID 155914211
(10R)-14-(3-chloropyridine-4-carbonyl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
CID 155910354

Frequently Asked Questions

What is the IUPAC name of (10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?
The IUPAC name of (10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione (CID 162635375) is (10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione.
What is the SMILES notation for (10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?
The canonical SMILES for (10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione is CCc1ccc(C(=O)N2CCCNC(=O)c3ccc(OC)c(c3)OCCn3nc(C)nc3[C@H](C(C)C)NC(=O)C2)s1.
What is the InChIKey of (10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?
The InChIKey is SYSFMFKZCAZDDW-SANMLTNESA-N. The full InChI is InChI=1S/C29H38N6O5S/c1-6-21-9-11-24(41-21)29(38)34-13-7-12-30-28(37)20-8-10-22(39-5)23(16-20)40-15-14-35-27(31-19(4)33-35)26(18(2)3)32-25(36)17-34/h8-11,16,18,26H,6-7,12-15,17H2,1-5H3,(H,30,37)(H,32,36)/t26-/m0/s1.
What are the key properties of (10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?
(10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione has a molecular weight of 582.73 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-14-(5-ethylthiophene-2-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione is sourced from PubChem (CID 162635375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).