2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide

C24H25N3O4S2 — CID 19251211

IUPAC2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C3Sc2[nH]c(=O)sc2C1(C)C
InChIInChI=1S/C24H25N3O4S2/c1-10-6-4-5-7-13(10)25-14(28)9-27-21(29)15-11-8-12(16(15)22(27)30)18-17(11)24(2,3)19-20(32-18)26-23(31)33-19/h4-7,11-12,15-18H,8-9H2,1-3H3,(H,25,28)(H,26,31)
InChIKeyVXBMUWIJVORHMR-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.00
Rot. Bonds3

About 2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide

2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide (PubChem CID 19251211) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide
PubChem CID19251211
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC Name2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C3Sc2[nH]c(=O)sc2C1(C)C
InChIInChI=1S/C24H25N3O4S2/c1-10-6-4-5-7-13(10)25-14(28)9-27-21(29)15-11-8-12(16(15)22(27)30)18-17(11)24(2,3)19-20(32-18)26-23(31)33-19/h4-7,11-12,15-18H,8-9H2,1-3H3,(H,25,28)(H,26,31)
InChIKeyVXBMUWIJVORHMR-UHFFFAOYSA-N
XLogP3.00
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide with MolForge

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Related Compounds

2-[(1S,2R,10S,11S,12R,16R)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(3-methylphenyl)acetamide
CID 98176463
N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide
CID 19251199
ethyl 4-[[2-[(1R,2R,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetyl]amino]benzoate
CID 124764577
ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 124764040
ethyl 2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 98468548
(1S,2R,10R,11S,12R,16S)-14-(4-fluorophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98185922
(1R,2R,10S,11S,12S,16R)-14-(4-bromophenyl)-9,9-dimethyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19251189
(2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
CID 98241543
2-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid
CID 124711206
2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid
CID 98477688
2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 19255259
9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43843951

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide (CID 19251211) is 2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C3Sc2[nH]c(=O)sc2C1(C)C.
What is the InChIKey of 2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide?
The InChIKey is VXBMUWIJVORHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-10-6-4-5-7-13(10)25-14(28)9-27-21(29)15-11-8-12(16(15)22(27)30)18-17(11)24(2,3)19-20(32-18)26-23(31)33-19/h4-7,11-12,15-18H,8-9H2,1-3H3,(H,25,28)(H,26,31).
What are the key properties of 2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide?
2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide has a molecular weight of 483.62 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 19251211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).