3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C35H39N7O6S — CID 138809123

IUPAC3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCSCCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc(-c4ccccc4)on2)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C35H39N7O6S/c1-49-18-12-32(45)42-15-11-28-33-34(42)25-9-5-10-26(19-25)47-17-6-13-36-30(43)21-40(16-14-37-31(44)22-41(28)23-38-33)35(46)27-20-29(48-39-27)24-7-3-2-4-8-24/h2-5,7-10,19-20,23,34H,6,11-18,21-22H2,1H3,(H,36,43)(H,37,44)
InChIKeyIPHPHOOFENEXMP-UHFFFAOYSA-N
MW685.81 g/mol
LogP2.92
Rot. Bonds5

About 3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 138809123) has the molecular formula C35H39N7O6S and a molecular weight of 685.81 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

Compound Name3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
PubChem CID138809123
Molecular FormulaC35H39N7O6S
Molecular Weight685.81 g/mol
Exact Mass685.27
IUPAC Name3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCSCCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc(-c4ccccc4)on2)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C35H39N7O6S/c1-49-18-12-32(45)42-15-11-28-33-34(42)25-9-5-10-26(19-25)47-17-6-13-36-30(43)21-40(16-14-37-31(44)22-41(28)23-38-33)35(46)27-20-29(48-39-27)24-7-3-2-4-8-24/h2-5,7-10,19-20,23,34H,6,11-18,21-22H2,1H3,(H,36,43)(H,37,44)
InChIKeyIPHPHOOFENEXMP-UHFFFAOYSA-N
XLogP2.92
TPSA151.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.81
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione with MolForge

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Related Compounds

N-(3-imidazolylpropyl)[5-(3-methoxyphenyl)isoxazol-3-yl]carboxamide
CID 9550543
5-(4-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 46968456
(8S,11S)-10-[2-(2,4-difluorophenyl)-3-methylimidazole-4-carbonyl]-7-oxa-10,13,18,24-tetrazatetracyclo[18.3.1.12,6.18,11]hexacosa-1(24),2(26),3,5,20,22-hexaene-12,19-dione
CID 176256268
5-(4-fluorophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 51588086
5-(4-fluorophenyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 51588087
3-{[1-(difluoromethyl)-5-methyl-1H-pyrrol-2-yl]carbonyl}-16-[(3-methyl-5-isoxazolyl)acetyl]-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 139599445
[4-(3-Methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 16740902
2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-N-((5-(2-methyl-2,3-dihydrobenzofuran-6-yl)isoxazol-3-yl)methyl)acetamide
CID 45497861
6-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-4,6-dicarboxamide
CID 10005599
ethane;N-ethyl-4-(1-methyl-4,5-dipropylimidazol-2-yl)-5-(2-phenylmethoxy-5-propan-2-yl-4-propylphenyl)-1,2-oxazole-3-carboxamide
CID 145125164
tert-butyl (2R)-2-[5-methyl-4-[5-methyl-2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1,2-oxazol-3-yl]pyrrolidine-1-carboxylate
CID 10143650
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 16310149

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The IUPAC name of 3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 138809123) is 3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.
What is the SMILES notation for 3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The canonical SMILES for 3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is CSCCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc(-c4ccccc4)on2)CC(=O)NCCCOc2cccc(c2)C31.
What is the InChIKey of 3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The InChIKey is IPHPHOOFENEXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O6S/c1-49-18-12-32(45)42-15-11-28-33-34(42)25-9-5-10-26(19-25)47-17-6-13-36-30(43)21-40(16-14-37-31(44)22-41(28)23-38-33)35(46)27-20-29(48-39-27)24-7-3-2-4-8-24/h2-5,7-10,19-20,23,34H,6,11-18,21-22H2,1H3,(H,36,43)(H,37,44).
What are the key properties of 3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 685.81 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropanoyl)-16-(5-phenyl-1,2-oxazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 138809123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).