N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide

C34H28N4O8S2 — CID 19253007

IUPACN-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide
SMILESCOc1ccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)[C@@H]45)[C@H]23)cc1
InChIInChI=1S/C34H28N4O8S2/c1-45-19-12-6-16(7-13-19)35-24(39)15-46-23-5-3-2-4-20(23)25-26-21-14-22(29(26)47-31-30(25)48-34(42)36-31)28-27(21)32(40)37(33(28)41)17-8-10-18(11-9-17)38(43)44/h2-13,21-22,25-29H,14-15H2,1H3,(H,35,39)(H,36,42)/t21-,22-,25+,26-,27+,28+,29-/m1/s1
InChIKeyJWQVWJAPUFTIGK-KMVIZPBLSA-N
MW684.75 g/mol
LogP5.05
Rot. Bonds8

About N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide

N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide (PubChem CID 19253007) has the molecular formula C34H28N4O8S2 and a molecular weight of 684.75 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide
PubChem CID19253007
Molecular FormulaC34H28N4O8S2
Molecular Weight684.75 g/mol
Exact Mass684.13
IUPAC NameN-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide
SMILESCOc1ccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)[C@@H]45)[C@H]23)cc1
InChIInChI=1S/C34H28N4O8S2/c1-45-19-12-6-16(7-13-19)35-24(39)15-46-23-5-3-2-4-20(23)25-26-21-14-22(29(26)47-31-30(25)48-34(42)36-31)28-27(21)32(40)37(33(28)41)17-8-10-18(11-9-17)38(43)44/h2-13,21-22,25-29H,14-15H2,1H3,(H,35,39)(H,36,42)/t21-,22-,25+,26-,27+,28+,29-/m1/s1
InChIKeyJWQVWJAPUFTIGK-KMVIZPBLSA-N
XLogP5.05
TPSA160.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide with MolForge

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Related Compounds

N-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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]acetamide
CID 78582151
N-naphthalen-2-yl-2-[2-[(9S)-14-(4-nitrophenyl)-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]acetamide
CID 78581799
2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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 19253043
N-(4-chlorophenyl)-2-[2-[(1R,9S,11S)-14-(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-9-yl]phenoxy]acetamide
CID 43851211
2-[2-[(9S)-14-(4-nitrophenyl)-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-sulfamoylphenyl)acetamide
CID 78580988
N-(2-methylphenyl)-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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]acetamide
CID 43850971
N-naphthalen-1-yl-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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]acetamide
CID 43850973
N-(4-methoxyphenyl)-2-[2-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852353
N-(4-methoxyphenyl)-2-[2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 78579982
N-phenyl-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 19253376
N-(4-fluorophenyl)-2-[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]acetamide
CID 43850457
N-(4-fluorophenyl)-2-[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]acetamide
CID 19252497

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide (CID 19253007) is N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide is COc1ccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)[C@@H]45)[C@H]23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide?
The InChIKey is JWQVWJAPUFTIGK-KMVIZPBLSA-N. The full InChI is InChI=1S/C34H28N4O8S2/c1-45-19-12-6-16(7-13-19)35-24(39)15-46-23-5-3-2-4-20(23)25-26-21-14-22(29(26)47-31-30(25)48-34(42)36-31)28-27(21)32(40)37(33(28)41)17-8-10-18(11-9-17)38(43)44/h2-13,21-22,25-29H,14-15H2,1H3,(H,35,39)(H,36,42)/t21-,22-,25+,26-,27+,28+,29-/m1/s1.
What are the key properties of N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide?
N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide has a molecular weight of 684.75 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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]acetamide is sourced from PubChem (CID 19253007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).