2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid

C29H24Cl2N2O7S2 — CID 99662993

IUPAC2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)ccc1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H24Cl2N2O7S2/c1-39-18-6-11(2-3-12(18)10-40-17-5-4-13(30)7-16(17)31)20-21-14-8-15(24(21)41-26-25(20)42-29(38)32-26)23-22(14)27(36)33(28(23)37)9-19(34)35/h2-7,14-15,20-24H,8-10H2,1H3,(H,32,38)(H,34,35)/t14-,15+,20-,21+,22+,23+,24+/m0/s1
InChIKeyVDVKNAYTGPJFMC-WPUMMUGBSA-N
MW647.56 g/mol
LogP4.89
Rot. Bonds7

About 2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid

2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid (PubChem CID 99662993) has the molecular formula C29H24Cl2N2O7S2 and a molecular weight of 647.56 g/mol. Its IUPAC name is 2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid
PubChem CID99662993
Molecular FormulaC29H24Cl2N2O7S2
Molecular Weight647.56 g/mol
Exact Mass646.04
IUPAC Name2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)ccc1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H24Cl2N2O7S2/c1-39-18-6-11(2-3-12(18)10-40-17-5-4-13(30)7-16(17)31)20-21-14-8-15(24(21)41-26-25(20)42-29(38)32-26)23-22(14)27(36)33(28(23)37)9-19(34)35/h2-7,14-15,20-24H,8-10H2,1H3,(H,32,38)(H,34,35)/t14-,15+,20-,21+,22+,23+,24+/m0/s1
InChIKeyVDVKNAYTGPJFMC-WPUMMUGBSA-N
XLogP4.89
TPSA126.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid with MolForge

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Related Compounds

2-[(1R,2S,9S,10R,11S,12S,16R)-9-(3,4-dimethoxyphenyl)-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 99729396
4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-3-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]butanoic acid
CID 19252027
2-[(1R,2R,9R,10R,11S,12S,16S)-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]acetic acid
CID 124711089
3-[(1S,2R,9R,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-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 124711890
2-[(9S)-9-[4-(2-anilino-2-oxoethoxy)-3-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]acetic acid
CID 19255228
2-[(9S)-9-[5-chloro-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]acetic acid
CID 19251868
2-[(1R,2R,9S,10R,11R,12R,16S)-9-(3-ethoxy-4-hydroxyphenyl)-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 98151977
ethyl 2-[(1R,2S,9R,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-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 124769863
ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-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 124769864
4-[(1S,2R,9R,10S,11S,12S,16S)-9-(4-hydroxy-3-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]butanoic acid
CID 124818266
3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3-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]propanoic acid
CID 124767587
2-[(1R,2S,9S,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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 124769275

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid?
The IUPAC name of 2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid (CID 99662993) is 2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid.
What is the SMILES notation for 2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid?
The canonical SMILES for 2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)ccc1COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid?
The InChIKey is VDVKNAYTGPJFMC-WPUMMUGBSA-N. The full InChI is InChI=1S/C29H24Cl2N2O7S2/c1-39-18-6-11(2-3-12(18)10-40-17-5-4-13(30)7-16(17)31)20-21-14-8-15(24(21)41-26-25(20)42-29(38)32-26)23-22(14)27(36)33(28(23)37)9-19(34)35/h2-7,14-15,20-24H,8-10H2,1H3,(H,32,38)(H,34,35)/t14-,15+,20-,21+,22+,23+,24+/m0/s1.
What are the key properties of 2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid?
2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid has a molecular weight of 647.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-3-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]acetic acid is sourced from PubChem (CID 99662993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).