1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide

C43H32F5N5O4S2 — CID 134338291

IUPAC1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccc(F)c(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc3sccc3c2)c1)c1ccc2scnc2c1
InChIInChI=1S/C43H32F5N5O4S2/c1-52(31-4-7-38-25(17-31)9-10-58-38)43(57)37(16-24-13-29(46)20-30(47)14-24)51-41(55)33-18-26(3-6-34(33)48)40(54)50-36(15-23-11-27(44)19-28(45)12-23)42(56)53(2)32-5-8-39-35(21-32)49-22-59-39/h3-14,17-22,36-37H,15-16H2,1-2H3,(H,50,54)(H,51,55)/t36-,37-/m0/s1
InChIKeyBLOXMQIXYHEDLE-BCRBLDSWSA-N
MW841.88 g/mol
LogP8.21
Rot. Bonds12

About 1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide

1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide (PubChem CID 134338291) has the molecular formula C43H32F5N5O4S2 and a molecular weight of 841.88 g/mol. Its IUPAC name is 1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
PubChem CID134338291
Molecular FormulaC43H32F5N5O4S2
Molecular Weight841.88 g/mol
Exact Mass841.18
IUPAC Name1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccc(F)c(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc3sccc3c2)c1)c1ccc2scnc2c1
InChIInChI=1S/C43H32F5N5O4S2/c1-52(31-4-7-38-25(17-31)9-10-58-38)43(57)37(16-24-13-29(46)20-30(47)14-24)51-41(55)33-18-26(3-6-34(33)48)40(54)50-36(15-23-11-27(44)19-28(45)12-23)42(56)53(2)32-5-8-39-35(21-32)49-22-59-39/h3-14,17-22,36-37H,15-16H2,1-2H3,(H,50,54)(H,51,55)/t36-,37-/m0/s1
InChIKeyBLOXMQIXYHEDLE-BCRBLDSWSA-N
XLogP8.21
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.88
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide (CID 134338291) is 1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccc(F)c(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc3sccc3c2)c1)c1ccc2scnc2c1.
What is the InChIKey of 1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide?
The InChIKey is BLOXMQIXYHEDLE-BCRBLDSWSA-N. The full InChI is InChI=1S/C43H32F5N5O4S2/c1-52(31-4-7-38-25(17-31)9-10-58-38)43(57)37(16-24-13-29(46)20-30(47)14-24)51-41(55)33-18-26(3-6-34(33)48)40(54)50-36(15-23-11-27(44)19-28(45)12-23)42(56)53(2)32-5-8-39-35(21-32)49-22-59-39/h3-14,17-22,36-37H,15-16H2,1-2H3,(H,50,54)(H,51,55)/t36-,37-/m0/s1.
What are the key properties of 1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide?
1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide has a molecular weight of 841.88 g/mol, XLogP of 8.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide is sourced from PubChem (CID 134338291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).