16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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

C35H48N8O5S — CID 138806278

IUPAC16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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
SMILESCCSCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc(CC(C)C)nn2CC)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C35H48N8O5S/c1-5-43-29(19-26(39-43)17-24(3)4)35(47)40-15-13-37-31(45)21-41-23-38-33-28(41)11-14-42(32(46)22-49-6-2)34(33)25-9-7-10-27(18-25)48-16-8-12-36-30(44)20-40/h7,9-10,18-19,23-24,34H,5-6,8,11-17,20-22H2,1-4H3,(H,36,44)(H,37,45)
InChIKeyJVBLZDZCNHIBQN-UHFFFAOYSA-N
MW692.89 g/mol
LogP2.68
Rot. Bonds7

About 16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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

16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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 138806278) has the molecular formula C35H48N8O5S and a molecular weight of 692.89 g/mol. Its IUPAC name is 16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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 Name16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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 CID138806278
Molecular FormulaC35H48N8O5S
Molecular Weight692.89 g/mol
Exact Mass692.35
IUPAC Name16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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
SMILESCCSCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc(CC(C)C)nn2CC)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C35H48N8O5S/c1-5-43-29(19-26(39-43)17-24(3)4)35(47)40-15-13-37-31(45)21-41-23-38-33-28(41)11-14-42(32(46)22-49-6-2)34(33)25-9-7-10-27(18-25)48-16-8-12-36-30(44)20-40/h7,9-10,18-19,23-24,34H,5-6,8,11-17,20-22H2,1-4H3,(H,36,44)(H,37,45)
InChIKeyJVBLZDZCNHIBQN-UHFFFAOYSA-N
XLogP2.68
TPSA143.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.89
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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

5-N-[(7R)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-4-N,4-N,1-trimethylpyrazole-4,5-dicarboxamide
CID 165414933
4-N-ethyl-5-N-[(7R)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 165414895
3-(4-methoxyphenyl)-1-methyl-N-[3-(2-methylimidazol-1-yl)propyl]pyrazole-5-carboxamide
CID 46968706
N-(2-imidazol-1-ylethyl)-3-(4-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 46968881
3-(2,5-dimethoxyphenyl)-1-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide
CID 45504202
16-[2-(3-Fluorophenyl)acetyl]-3-[2-(tetrazol-2-yl)acetyl]-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 145935001
5-{[1-(difluoromethyl)-5-methyl-1H-pyrazol-3-yl]carbonyl}-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 165428451
4-[3-(2-Imidazol-1-ylethoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 167857140
3-(2,5-dimethoxyphenyl)-1-methyl-N-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]-1H-pyrazole-5-carboxamide
CID 71794951
3-(2,5-dimethoxyphenyl)-1-methyl-N-{[1-(pyrimidin-2-yl)piperidin-4-yl]methyl}-1H-pyrazole-5-carboxamide
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3-(2,5-dimethoxyphenyl)-1-methyl-N-(2-(2-(pyrimidin-2-yl)-1H-imidazol-1-yl)ethyl)-1H-pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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 16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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 138806278) is 16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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 16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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 16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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 CCSCC(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cc(CC(C)C)nn2CC)CC(=O)NCCCOc2cccc(c2)C31.
What is the InChIKey of 16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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 JVBLZDZCNHIBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N8O5S/c1-5-43-29(19-26(39-43)17-24(3)4)35(47)40-15-13-37-31(45)21-41-23-38-33-28(41)11-14-42(32(46)22-49-6-2)34(33)25-9-7-10-27(18-25)48-16-8-12-36-30(44)20-40/h7,9-10,18-19,23-24,34H,5-6,8,11-17,20-22H2,1-4H3,(H,36,44)(H,37,45).
What are the key properties of 16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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?
16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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 692.89 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-(2-ethylsulfanylacetyl)-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 138806278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).