2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide

C30H30N10O2S3 — CID 3909684

IUPAC2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
SMILESCC(C)(C)C1CCc2c(sc3c2c2nnc(SCC(=O)Nc4ccccn4)n2c2nnc(SCC(=O)Nc4ccccn4)n32)C1
InChIInChI=1S/C30H30N10O2S3/c1-30(2,3)17-10-11-18-19(14-17)45-26-24(18)25-35-37-28(43-15-22(41)33-20-8-4-6-12-31-20)39(25)27-36-38-29(40(26)27)44-16-23(42)34-21-9-5-7-13-32-21/h4-9,12-13,17H,10-11,14-16H2,1-3H3,(H,31,33,41)(H,32,34,42)
InChIKeyZULBXJAQDTYBJC-UHFFFAOYSA-N
MW658.84 g/mol
LogP5.39
Rot. Bonds8

About 2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide

2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide (PubChem CID 3909684) has the molecular formula C30H30N10O2S3 and a molecular weight of 658.84 g/mol. Its IUPAC name is 2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
PubChem CID3909684
Molecular FormulaC30H30N10O2S3
Molecular Weight658.84 g/mol
Exact Mass658.17
IUPAC Name2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
SMILESCC(C)(C)C1CCc2c(sc3c2c2nnc(SCC(=O)Nc4ccccn4)n2c2nnc(SCC(=O)Nc4ccccn4)n32)C1
InChIInChI=1S/C30H30N10O2S3/c1-30(2,3)17-10-11-18-19(14-17)45-26-24(18)25-35-37-28(43-15-22(41)33-20-8-4-6-12-31-20)39(25)27-36-38-29(40(26)27)44-16-23(42)34-21-9-5-7-13-32-21/h4-9,12-13,17H,10-11,14-16H2,1-3H3,(H,31,33,41)(H,32,34,42)
InChIKeyZULBXJAQDTYBJC-UHFFFAOYSA-N
XLogP5.39
TPSA144.36 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide with MolForge

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Related Compounds

3,8-bis(benzylsulfanyl)-16-tert-butyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3892946
(13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 41022138
2-[(13-tert-butyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3193234
2-[(13-tert-butyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3193232
3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 4025463
N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 4201946
13-tert-butyl-7-phenyl-3-prop-2-enylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2947445
2-[(13-tert-butyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 3193235
N-benzyl-2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 3289183
2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7130193
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-tert-butylphenyl)acetamide
CID 44644565
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4559782

Frequently Asked Questions

What is the IUPAC name of 2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide (CID 3909684) is 2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide is CC(C)(C)C1CCc2c(sc3c2c2nnc(SCC(=O)Nc4ccccn4)n2c2nnc(SCC(=O)Nc4ccccn4)n32)C1.
What is the InChIKey of 2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide?
The InChIKey is ZULBXJAQDTYBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N10O2S3/c1-30(2,3)17-10-11-18-19(14-17)45-26-24(18)25-35-37-28(43-15-22(41)33-20-8-4-6-12-31-20)39(25)27-36-38-29(40(26)27)44-16-23(42)34-21-9-5-7-13-32-21/h4-9,12-13,17H,10-11,14-16H2,1-3H3,(H,31,33,41)(H,32,34,42).
What are the key properties of 2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide?
2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide has a molecular weight of 658.84 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 3909684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).