N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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

C35H29Cl2N3O7S2 — CID 78581621

IUPACN-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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
SMILESCOc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)Nc5ccc(Cl)c(Cl)c5)c(OC)c3)c3sc(=O)[nH]c3SC42)cc1
InChIInChI=1S/C35H29Cl2N3O7S2/c1-45-18-7-5-17(6-8-18)40-33(42)28-19-13-20(29(28)34(40)43)30-27(19)26(31-32(48-30)39-35(44)49-31)15-3-10-23(24(11-15)46-2)47-14-25(41)38-16-4-9-21(36)22(37)12-16/h3-12,19-20,26-30H,13-14H2,1-2H3,(H,38,41)(H,39,44)
InChIKeyKAEMEPSZZDBSKY-UHFFFAOYSA-N
MW738.67 g/mol
LogP6.46
Rot. Bonds8

About N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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

N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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 (PubChem CID 78581621) has the molecular formula C35H29Cl2N3O7S2 and a molecular weight of 738.67 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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
PubChem CID78581621
Molecular FormulaC35H29Cl2N3O7S2
Molecular Weight738.67 g/mol
Exact Mass737.08
IUPAC NameN-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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
SMILESCOc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)Nc5ccc(Cl)c(Cl)c5)c(OC)c3)c3sc(=O)[nH]c3SC42)cc1
InChIInChI=1S/C35H29Cl2N3O7S2/c1-45-18-7-5-17(6-8-18)40-33(42)28-19-13-20(29(28)34(40)43)30-27(19)26(31-32(48-30)39-35(44)49-31)15-3-10-23(24(11-15)46-2)47-14-25(41)38-16-4-9-21(36)22(37)12-16/h3-12,19-20,26-30H,13-14H2,1-2H3,(H,38,41)(H,39,44)
InChIKeyKAEMEPSZZDBSKY-UHFFFAOYSA-N
XLogP6.46
TPSA127.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.67
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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 with MolForge

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Related Compounds

N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(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 19253357
N-(3,4-dichlorophenyl)-2-[4-[(9S)-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 78581219
N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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 43851309
2-[2-ethoxy-4-[(9S)-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]-N-(4-methoxyphenyl)acetamide
CID 78581048
N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-[3-(trifluoromethyl)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 19253105
N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-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]-2-methoxyphenoxy]acetamide
CID 78580767
2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(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-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 19252713
N-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-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 78582092
2-[4-[(1R,9S,11S)-14-(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-9-yl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 43850682
2-[2-ethoxy-4-[(9S)-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]-N-phenylacetamide
CID 78581881
2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide
CID 43850555
N-(4-chlorophenyl)-2-[2-methoxy-4-[(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 19252963

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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 78581621) is N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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 is COc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)Nc5ccc(Cl)c(Cl)c5)c(OC)c3)c3sc(=O)[nH]c3SC42)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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?
The InChIKey is KAEMEPSZZDBSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29Cl2N3O7S2/c1-45-18-7-5-17(6-8-18)40-33(42)28-19-13-20(29(28)34(40)43)30-27(19)26(31-32(48-30)39-35(44)49-31)15-3-10-23(24(11-15)46-2)47-14-25(41)38-16-4-9-21(36)22(37)12-16/h3-12,19-20,26-30H,13-14H2,1-2H3,(H,38,41)(H,39,44).
What are the key properties of N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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?
N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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 has a molecular weight of 738.67 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-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 is sourced from PubChem (CID 78581621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).