2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide

C31H24BrN3O4S2 — CID 19250427

IUPAC2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide
SMILESO=C(CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(Br)cc2)c2sc(=O)[nH]c2SC31)Nc1ccc2ccccc2c1
InChIInChI=1S/C31H24BrN3O4S2/c32-17-8-5-15(6-9-17)22-23-19-12-20(26(23)40-28-27(22)41-31(39)34-28)25-24(19)29(37)35(30(25)38)13-21(36)33-18-10-7-14-3-1-2-4-16(14)11-18/h1-11,19-20,22-26H,12-13H2,(H,33,36)(H,34,39)
InChIKeySHCUJOWRZADAIH-UHFFFAOYSA-N
MW646.59 g/mol
LogP5.46
Rot. Bonds4

About 2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide

2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide (PubChem CID 19250427) has the molecular formula C31H24BrN3O4S2 and a molecular weight of 646.59 g/mol. Its IUPAC name is 2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide.

Molecular Properties

Compound Name2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide
PubChem CID19250427
Molecular FormulaC31H24BrN3O4S2
Molecular Weight646.59 g/mol
Exact Mass645.04
IUPAC Name2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide
SMILESO=C(CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(Br)cc2)c2sc(=O)[nH]c2SC31)Nc1ccc2ccccc2c1
InChIInChI=1S/C31H24BrN3O4S2/c32-17-8-5-15(6-9-17)22-23-19-12-20(26(23)40-28-27(22)41-31(39)34-28)25-24(19)29(37)35(30(25)38)13-21(36)33-18-10-7-14-3-1-2-4-16(14)11-18/h1-11,19-20,22-26H,12-13H2,(H,33,36)(H,34,39)
InChIKeySHCUJOWRZADAIH-UHFFFAOYSA-N
XLogP5.46
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.59
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[9-(4-chlorophenyl)-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-phenylacetamide
CID 16557856
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-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-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 21481099
2-[9-(4-bromophenyl)-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 4522392
2-[9-(4-methoxyphenyl)-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-sulfamoylphenyl)acetamide
CID 16557901
2-[(9S)-9-[4-(diethylamino)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]-N-naphthalen-1-ylacetamide
CID 19250417
2-[(9S)-9-[4-[2-(4-methoxyanilino)-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 19255201
2-[(9S)-9-[5-chloro-2-[2-(naphthalen-2-ylamino)-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 19255298
2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide
CID 19252557
ethyl 4-[(9S)-9-[4-[2-(naphthalen-2-ylamino)-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]benzoate
CID 78582139
2-[(9S)-9-[3-[2-(naphthalen-2-ylamino)-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 19255352

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide?
The IUPAC name of 2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide (CID 19250427) is 2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide.
What is the SMILES notation for 2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide?
The canonical SMILES for 2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide is O=C(CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(Br)cc2)c2sc(=O)[nH]c2SC31)Nc1ccc2ccccc2c1.
What is the InChIKey of 2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide?
The InChIKey is SHCUJOWRZADAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrN3O4S2/c32-17-8-5-15(6-9-17)22-23-19-12-20(26(23)40-28-27(22)41-31(39)34-28)25-24(19)29(37)35(30(25)38)13-21(36)33-18-10-7-14-3-1-2-4-16(14)11-18/h1-11,19-20,22-26H,12-13H2,(H,33,36)(H,34,39).
What are the key properties of 2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide?
2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide has a molecular weight of 646.59 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-9-(4-bromophenyl)-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-naphthalen-2-ylacetamide is sourced from PubChem (CID 19250427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).