N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide

C63H56FN7O7S3 — CID 153359739

IUPACN-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide
SMILESCC1(C)Cc2cccc(OCC(=O)Nc3nc4c(-c5ccc[nH]5)cc(CC5(C)Cc6cccc(CCC(=O)Nc7nc8c(F)cc(CC9(C)Cc%10cccc(CCC(=O)Nc%11nc%12ccccc%12s%11)c%10O9)cc8s7)c6O5)cc4s3)c2O1
InChIInChI=1S/C63H56FN7O7S3/c1-61(2)31-39-15-9-18-46(57(39)76-61)75-34-52(74)69-60-70-53-42(44-17-10-24-65-44)25-35(27-48(53)80-60)29-62(3)32-40-13-7-12-38(55(40)77-62)21-23-51(73)68-59-71-54-43(64)26-36(28-49(54)81-59)30-63(4)33-41-14-8-11-37(56(41)78-63)20-22-50(72)67-58-66-45-16-5-6-19-47(45)79-58/h5-19,24-28,65H,20-23,29-34H2,1-4H3,(H,66,67,72)(H,68,71,73)(H,69,70,74)
InChIKeyGMHJDRBGYMWAFD-UHFFFAOYSA-N
MW1138.38 g/mol
LogP13.40
Rot. Bonds17

About N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide

N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide (PubChem CID 153359739) has the molecular formula C63H56FN7O7S3 and a molecular weight of 1138.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide
PubChem CID153359739
Molecular FormulaC63H56FN7O7S3
Molecular Weight1138.38 g/mol
Exact Mass1137.34
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide
SMILESCC1(C)Cc2cccc(OCC(=O)Nc3nc4c(-c5ccc[nH]5)cc(CC5(C)Cc6cccc(CCC(=O)Nc7nc8c(F)cc(CC9(C)Cc%10cccc(CCC(=O)Nc%11nc%12ccccc%12s%11)c%10O9)cc8s7)c6O5)cc4s3)c2O1
InChIInChI=1S/C63H56FN7O7S3/c1-61(2)31-39-15-9-18-46(57(39)76-61)75-34-52(74)69-60-70-53-42(44-17-10-24-65-44)25-35(27-48(53)80-60)29-62(3)32-40-13-7-12-38(55(40)77-62)21-23-51(73)68-59-71-54-43(64)26-36(28-49(54)81-59)30-63(4)33-41-14-8-11-37(56(41)78-63)20-22-50(72)67-58-66-45-16-5-6-19-47(45)79-58/h5-19,24-28,65H,20-23,29-34H2,1-4H3,(H,66,67,72)(H,68,71,73)(H,69,70,74)
InChIKeyGMHJDRBGYMWAFD-UHFFFAOYSA-N
XLogP13.40
TPSA178.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.38
LogP ≤ 513.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide (CID 153359739) is N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide is CC1(C)Cc2cccc(OCC(=O)Nc3nc4c(-c5ccc[nH]5)cc(CC5(C)Cc6cccc(CCC(=O)Nc7nc8c(F)cc(CC9(C)Cc%10cccc(CCC(=O)Nc%11nc%12ccccc%12s%11)c%10O9)cc8s7)c6O5)cc4s3)c2O1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide?
The InChIKey is GMHJDRBGYMWAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H56FN7O7S3/c1-61(2)31-39-15-9-18-46(57(39)76-61)75-34-52(74)69-60-70-53-42(44-17-10-24-65-44)25-35(27-48(53)80-60)29-62(3)32-40-13-7-12-38(55(40)77-62)21-23-51(73)68-59-71-54-43(64)26-36(28-49(54)81-59)30-63(4)33-41-14-8-11-37(56(41)78-63)20-22-50(72)67-58-66-45-16-5-6-19-47(45)79-58/h5-19,24-28,65H,20-23,29-34H2,1-4H3,(H,66,67,72)(H,68,71,73)(H,69,70,74).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide?
N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide has a molecular weight of 1138.38 g/mol, XLogP of 13.40, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-[2-[[2-[3-[2-[[2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-4-(1H-pyrrol-2-yl)-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanoylamino]-4-fluoro-1,3-benzothiazol-6-yl]methyl]-2-methyl-3H-1-benzofuran-7-yl]propanamide is sourced from PubChem (CID 153359739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).