(2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide)

C103H99F6N15O19S3 — CID 159689718

IUPAC(2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide)
SMILESCC(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)C(=O)O.CC(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)C(=O)OC1CCCCC1.COCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C)cc3F)cc2)cn1.COCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C)cc3F)cc2)cn1.COCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C)cc3F)cc2)cn1
InChIInChI=1S/C26H29N3O5.C20H19N3O5.3C19H17F2N3O3S/c1-17(30)27-22(25(32)34-20-8-4-3-5-9-20)16-18-12-14-19(15-13-18)29-24(31)21-10-6-7-11-23(21)28(2)26(29)33;1-12(24)21-16(19(26)27)11-13-7-9-14(10-8-13)23-18(25)15-5-3-4-6-17(15)22(2)20(23)28;3*1-12-7-17(21)18(8-16(12)20)24-28(25,26)15-5-3-13(4-6-15)14-9-22-19(11-27-2)23-10-14/h6-7,10-15,20,22H,3-5,8-9,16H2,1-2H3,(H,27,30);3-10,16H,11H2,1-2H3,(H,21,24)(H,26,27);3*3-10,24H,11H2,1-2H3/t22-;16-;;;/m00.../s1
InChIKeyMWGFQEYMKMTWPH-FMLZMMTQSA-N
MW2061.20 g/mol
LogP14.47
Rot. Bonds29

About (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide)

(2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide) (PubChem CID 159689718) has the molecular formula C103H99F6N15O19S3 and a molecular weight of 2061.20 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide).

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide)
PubChem CID159689718
Molecular FormulaC103H99F6N15O19S3
Molecular Weight2061.20 g/mol
Exact Mass2059.63
IUPAC Name(2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide)
SMILESCC(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)C(=O)O.CC(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)C(=O)OC1CCCCC1.COCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C)cc3F)cc2)cn1.COCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C)cc3F)cc2)cn1.COCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C)cc3F)cc2)cn1
InChIInChI=1S/C26H29N3O5.C20H19N3O5.3C19H17F2N3O3S/c1-17(30)27-22(25(32)34-20-8-4-3-5-9-20)16-18-12-14-19(15-13-18)29-24(31)21-10-6-7-11-23(21)28(2)26(29)33;1-12(24)21-16(19(26)27)11-13-7-9-14(10-8-13)23-18(25)15-5-3-4-6-17(15)22(2)20(23)28;3*1-12-7-17(21)18(8-16(12)20)24-28(25,26)15-5-3-13(4-6-15)14-9-22-19(11-27-2)23-10-14/h6-7,10-15,20,22H,3-5,8-9,16H2,1-2H3,(H,27,30);3-10,16H,11H2,1-2H3,(H,21,24)(H,26,27);3*3-10,24H,11H2,1-2H3/t22-;16-;;;/m00.../s1
InChIKeyMWGFQEYMKMTWPH-FMLZMMTQSA-N
XLogP14.47
TPSA453.34 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002061.20
LogP ≤ 514.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide)?
The IUPAC name of (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide) (CID 159689718) is (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide).
What is the SMILES notation for (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide)?
The canonical SMILES for (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide) is CC(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)C(=O)O.CC(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)C(=O)OC1CCCCC1.COCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C)cc3F)cc2)cn1.COCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C)cc3F)cc2)cn1.COCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C)cc3F)cc2)cn1.
What is the InChIKey of (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide)?
The InChIKey is MWGFQEYMKMTWPH-FMLZMMTQSA-N. The full InChI is InChI=1S/C26H29N3O5.C20H19N3O5.3C19H17F2N3O3S/c1-17(30)27-22(25(32)34-20-8-4-3-5-9-20)16-18-12-14-19(15-13-18)29-24(31)21-10-6-7-11-23(21)28(2)26(29)33;1-12(24)21-16(19(26)27)11-13-7-9-14(10-8-13)23-18(25)15-5-3-4-6-17(15)22(2)20(23)28;3*1-12-7-17(21)18(8-16(12)20)24-28(25,26)15-5-3-13(4-6-15)14-9-22-19(11-27-2)23-10-14/h6-7,10-15,20,22H,3-5,8-9,16H2,1-2H3,(H,27,30);3-10,16H,11H2,1-2H3,(H,21,24)(H,26,27);3*3-10,24H,11H2,1-2H3/t22-;16-;;;/m00.../s1.
What are the key properties of (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide)?
(2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide) has a molecular weight of 2061.20 g/mol, XLogP of 14.47, 29 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid;cyclohexyl (2S)-2-acetamido-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate;tris(N-(2,5-difluoro-4-methylphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide) is sourced from PubChem (CID 159689718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).