3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid

C132H100FN15O19S — CID 123463065

IUPAC3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid
SMILESCNC(=O)c1cccc(-c2c(CC(=O)O)cccc2-c2c(-c3c(-c4c(C(=O)OC)cccc4-c4c(-c5c(NC(C)=O)cccc5-c5c(C(N)=O)cccc5-c5c(C(=O)O)cccc5-c5nc(-c6nc(-c7ccccc7)c(-c7nccc(-c8ccnc(-c9cnc(-c%10ccccc%10)nc9)n8)n7)[nH]c6=O)c(F)cc5-c5cccc(OC)c5)cccc4S(N)(=O)=O)ccc(C)c3C(=O)OC)ccc(C)c2C(=O)O)c1-c1cccc(C(=O)N(C)C)c1-c1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C132H100FN15O19S/c1-70-55-58-90(114(104(70)130(159)160)84-40-21-37-78(65-103(150)151)106(84)82-41-23-49-93(126(154)136-4)109(82)83-42-24-50-94(128(156)148(5)6)107(83)77-36-19-38-79(63-77)125(153)141-67-73-29-13-10-14-30-73)115-89(57-56-71(2)105(115)132(162)167-9)110-87(44-25-52-96(110)131(161)166-8)113-88(46-28-54-102(113)168(135,163)164)112-86(45-27-53-101(112)142-72(3)149)108-85(43-22-48-92(108)121(134)152)111-91(47-26-51-95(111)129(157)158)117-97(76-35-20-39-81(64-76)165-7)66-98(133)118(146-117)120-127(155)147-119(116(145-120)74-31-15-11-16-32-74)124-138-62-60-100(144-124)99-59-61-137-123(143-99)80-68-139-122(140-69-80)75-33-17-12-18-34-75/h10-64,66,68-69H,65,67H2,1-9H3,(H2,134,152)(H,136,154)(H,141,153)(H,142,149)(H,147,155)(H,150,151)(H,157,158)(H,159,160)(H2,135,163,164)
InChIKeyWKNYVFPNIOKHJK-UHFFFAOYSA-N
MW2251.40 g/mol
LogP22.60
Rot. Bonds33

About 3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid

3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid (PubChem CID 123463065) has the molecular formula C132H100FN15O19S and a molecular weight of 2251.40 g/mol. Its IUPAC name is 3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid
PubChem CID123463065
Molecular FormulaC132H100FN15O19S
Molecular Weight2251.40 g/mol
Exact Mass2249.70
IUPAC Name3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid
SMILESCNC(=O)c1cccc(-c2c(CC(=O)O)cccc2-c2c(-c3c(-c4c(C(=O)OC)cccc4-c4c(-c5c(NC(C)=O)cccc5-c5c(C(N)=O)cccc5-c5c(C(=O)O)cccc5-c5nc(-c6nc(-c7ccccc7)c(-c7nccc(-c8ccnc(-c9cnc(-c%10ccccc%10)nc9)n8)n7)[nH]c6=O)c(F)cc5-c5cccc(OC)c5)cccc4S(N)(=O)=O)ccc(C)c3C(=O)OC)ccc(C)c2C(=O)O)c1-c1cccc(C(=O)N(C)C)c1-c1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C132H100FN15O19S/c1-70-55-58-90(114(104(70)130(159)160)84-40-21-37-78(65-103(150)151)106(84)82-41-23-49-93(126(154)136-4)109(82)83-42-24-50-94(128(156)148(5)6)107(83)77-36-19-38-79(63-77)125(153)141-67-73-29-13-10-14-30-73)115-89(57-56-71(2)105(115)132(162)167-9)110-87(44-25-52-96(110)131(161)166-8)113-88(46-28-54-102(113)168(135,163)164)112-86(45-27-53-101(112)142-72(3)149)108-85(43-22-48-92(108)121(134)152)111-91(47-26-51-95(111)129(157)158)117-97(76-35-20-39-81(64-76)165-7)66-98(133)118(146-117)120-127(155)147-119(116(145-120)74-31-15-11-16-32-74)124-138-62-60-100(144-124)99-59-61-137-123(143-99)80-68-139-122(140-69-80)75-33-17-12-18-34-75/h10-64,66,68-69H,65,67H2,1-9H3,(H2,134,152)(H,136,154)(H,141,153)(H,142,149)(H,147,155)(H,150,151)(H,157,158)(H,159,160)(H2,135,163,164)
InChIKeyWKNYVFPNIOKHJK-UHFFFAOYSA-N
XLogP22.60
TPSA520.57 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002251.40
LogP ≤ 522.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze 3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid?
The IUPAC name of 3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid (CID 123463065) is 3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid.
What is the SMILES notation for 3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid?
The canonical SMILES for 3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid is CNC(=O)c1cccc(-c2c(CC(=O)O)cccc2-c2c(-c3c(-c4c(C(=O)OC)cccc4-c4c(-c5c(NC(C)=O)cccc5-c5c(C(N)=O)cccc5-c5c(C(=O)O)cccc5-c5nc(-c6nc(-c7ccccc7)c(-c7nccc(-c8ccnc(-c9cnc(-c%10ccccc%10)nc9)n8)n7)[nH]c6=O)c(F)cc5-c5cccc(OC)c5)cccc4S(N)(=O)=O)ccc(C)c3C(=O)OC)ccc(C)c2C(=O)O)c1-c1cccc(C(=O)N(C)C)c1-c1cccc(C(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid?
The InChIKey is WKNYVFPNIOKHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H100FN15O19S/c1-70-55-58-90(114(104(70)130(159)160)84-40-21-37-78(65-103(150)151)106(84)82-41-23-49-93(126(154)136-4)109(82)83-42-24-50-94(128(156)148(5)6)107(83)77-36-19-38-79(63-77)125(153)141-67-73-29-13-10-14-30-73)115-89(57-56-71(2)105(115)132(162)167-9)110-87(44-25-52-96(110)131(161)166-8)113-88(46-28-54-102(113)168(135,163)164)112-86(45-27-53-101(112)142-72(3)149)108-85(43-22-48-92(108)121(134)152)111-91(47-26-51-95(111)129(157)158)117-97(76-35-20-39-81(64-76)165-7)66-98(133)118(146-117)120-127(155)147-119(116(145-120)74-31-15-11-16-32-74)124-138-62-60-100(144-124)99-59-61-137-123(143-99)80-68-139-122(140-69-80)75-33-17-12-18-34-75/h10-64,66,68-69H,65,67H2,1-9H3,(H2,134,152)(H,136,154)(H,141,153)(H,142,149)(H,147,155)(H,150,151)(H,157,158)(H,159,160)(H2,135,163,164).
What are the key properties of 3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid?
3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid has a molecular weight of 2251.40 g/mol, XLogP of 22.60, 33 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[2-[2-acetamido-6-[2-carbamoyl-6-[2-carboxy-6-[5-fluoro-3-(3-methoxyphenyl)-6-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-2-pyridinyl]phenyl]phenyl]phenyl]-6-sulfamoylphenyl]-6-methoxycarbonylphenyl]-2-methoxycarbonyl-3-methylphenyl]-2-[2-[2-[2-[3-(benzylcarbamoyl)phenyl]-3-(dimethylcarbamoyl)phenyl]-3-(methylcarbamoyl)phenyl]-3-(carboxymethyl)phenyl]-6-methylbenzoic acid is sourced from PubChem (CID 123463065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).