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

C24H25N3O4S2 — CID 98176463

IUPAC2-[(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
SMILESCc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6C(C)(C)[C@H]45)[C@@H]3C2=O)c1
InChIInChI=1S/C24H25N3O4S2/c1-10-5-4-6-11(7-10)25-14(28)9-27-21(29)15-12-8-13(16(15)22(27)30)18-17(12)24(2,3)19-20(32-18)26-23(31)33-19/h4-7,12-13,15-18H,8-9H2,1-3H3,(H,25,28)(H,26,31)/t12-,13-,15+,16-,17+,18+/m0/s1
InChIKeyBDISPWOVMPBCEX-ZGOPYKFNSA-N
MW483.62 g/mol
LogP3.00
Rot. Bonds3

About 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

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 (PubChem CID 98176463) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID98176463
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC Name2-[(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
SMILESCc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6C(C)(C)[C@H]45)[C@@H]3C2=O)c1
InChIInChI=1S/C24H25N3O4S2/c1-10-5-4-6-11(7-10)25-14(28)9-27-21(29)15-12-8-13(16(15)22(27)30)18-17(12)24(2,3)19-20(32-18)26-23(31)33-19/h4-7,12-13,15-18H,8-9H2,1-3H3,(H,25,28)(H,26,31)/t12-,13-,15+,16-,17+,18+/m0/s1
InChIKeyBDISPWOVMPBCEX-ZGOPYKFNSA-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-[(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 with MolForge

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Related Compounds

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
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
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
N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide
CID 98176498
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
2-[(9S)-9-[3-[2-(3-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 19255222
2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methylphenyl)acetamide
CID 124714082
N-(4-methylphenyl)-2-[(1R,2S,9R,10R,11S,12S,16S)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide
CID 124764665
2-[(9S)-9-[5-bromo-2-[2-(3-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 19255312
(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
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)acetamide
CID 51406091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6C(C)(C)[C@H]45)[C@@H]3C2=O)c1.
What is the InChIKey of 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?
The InChIKey is BDISPWOVMPBCEX-ZGOPYKFNSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-10-5-4-6-11(7-10)25-14(28)9-27-21(29)15-12-8-13(16(15)22(27)30)18-17(12)24(2,3)19-20(32-18)26-23(31)33-19/h4-7,12-13,15-18H,8-9H2,1-3H3,(H,25,28)(H,26,31)/t12-,13-,15+,16-,17+,18+/m0/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 98176463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).