(1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide

C26H21BrN2O4S2 — CID 98144510

IUPAC(1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2[C@H]3C[C@H]4[C@@H]2C(=O)Oc2ccc(Br)cc2[C@@H]2c5sc(=O)[nH]c5S[C@@H]3[C@@H]24)cc1
InChIInChI=1S/C26H21BrN2O4S2/c1-10-2-5-12(6-3-10)28-23(30)19-15-9-14-18-17(22-24(34-21(15)18)29-26(32)35-22)13-8-11(27)4-7-16(13)33-25(31)20(14)19/h2-8,14-15,17-21H,9H2,1H3,(H,28,30)(H,29,32)/t14-,15-,17+,18-,19+,20+,21+/m1/s1
InChIKeyZJBNAJABPRYLGC-HCDPMFRDSA-N
MW569.50 g/mol
LogP5.17
Rot. Bonds2

About (1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide

(1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide (PubChem CID 98144510) has the molecular formula C26H21BrN2O4S2 and a molecular weight of 569.50 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide
PubChem CID98144510
Molecular FormulaC26H21BrN2O4S2
Molecular Weight569.50 g/mol
Exact Mass568.01
IUPAC Name(1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2[C@H]3C[C@H]4[C@@H]2C(=O)Oc2ccc(Br)cc2[C@@H]2c5sc(=O)[nH]c5S[C@@H]3[C@@H]24)cc1
InChIInChI=1S/C26H21BrN2O4S2/c1-10-2-5-12(6-3-10)28-23(30)19-15-9-14-18-17(22-24(34-21(15)18)29-26(32)35-22)13-8-11(27)4-7-16(13)33-25(31)20(14)19/h2-8,14-15,17-21H,9H2,1H3,(H,28,30)(H,29,32)/t14-,15-,17+,18-,19+,20+,21+/m1/s1
InChIKeyZJBNAJABPRYLGC-HCDPMFRDSA-N
XLogP5.17
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide with MolForge

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Related Compounds

(1R,2R,4S,5S,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide
CID 98144509
(1R,2R,4R,5R,6R,15R,22R)-12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98142061
(1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide
CID 98151008
2-[(9S)-9-[5-bromo-2-[2-(4-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]propanoic acid
CID 19255428
(1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98272795
2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19253790
2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide
CID 43850502
2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-2-ylacetamide
CID 43850506
2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
CID 19252547
(1R,10S,11S)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 11888093
2-[(9S)-9-(furan-2-yl)-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-(4-methylphenyl)acetamide
CID 19250220
2-[(9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]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]-3-methylbutanoic acid
CID 19252165

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide?
The IUPAC name of (1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide (CID 98144510) is (1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide.
What is the SMILES notation for (1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide?
The canonical SMILES for (1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide is Cc1ccc(NC(=O)[C@H]2[C@H]3C[C@H]4[C@@H]2C(=O)Oc2ccc(Br)cc2[C@@H]2c5sc(=O)[nH]c5S[C@@H]3[C@@H]24)cc1.
What is the InChIKey of (1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide?
The InChIKey is ZJBNAJABPRYLGC-HCDPMFRDSA-N. The full InChI is InChI=1S/C26H21BrN2O4S2/c1-10-2-5-12(6-3-10)28-23(30)19-15-9-14-18-17(22-24(34-21(15)18)29-26(32)35-22)13-8-11(27)4-7-16(13)33-25(31)20(14)19/h2-8,14-15,17-21H,9H2,1H3,(H,28,30)(H,29,32)/t14-,15-,17+,18-,19+,20+,21+/m1/s1.
What are the key properties of (1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide?
(1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide has a molecular weight of 569.50 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide is sourced from PubChem (CID 98144510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).