(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C27H35FN6O5S — CID 70155535

IUPAC(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(N3CCN(C4=NCCCN4)CC3)c(F)c2)C(=O)O)c(C)c1
InChIInChI=1S/C27H35FN6O5S/c1-17-13-18(2)24(19(3)14-17)40(38,39)32-22(26(36)37)16-31-25(35)20-5-6-23(21(28)15-20)33-9-11-34(12-10-33)27-29-7-4-8-30-27/h5-6,13-15,22,32H,4,7-12,16H2,1-3H3,(H,29,30)(H,31,35)(H,36,37)/t22-/m0/s1
InChIKeyZKBTYEQRACTJME-QFIPXVFZSA-N
MW574.68 g/mol
LogP1.38
Rot. Bonds8

About (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 70155535) has the molecular formula C27H35FN6O5S and a molecular weight of 574.68 g/mol. Its IUPAC name is (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID70155535
Molecular FormulaC27H35FN6O5S
Molecular Weight574.68 g/mol
Exact Mass574.24
IUPAC Name(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(N3CCN(C4=NCCCN4)CC3)c(F)c2)C(=O)O)c(C)c1
InChIInChI=1S/C27H35FN6O5S/c1-17-13-18(2)24(19(3)14-17)40(38,39)32-22(26(36)37)16-31-25(35)20-5-6-23(21(28)15-20)33-9-11-34(12-10-33)27-29-7-4-8-30-27/h5-6,13-15,22,32H,4,7-12,16H2,1-3H3,(H,29,30)(H,31,35)(H,36,37)/t22-/m0/s1
InChIKeyZKBTYEQRACTJME-QFIPXVFZSA-N
XLogP1.38
TPSA143.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 70155535) is (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(N3CCN(C4=NCCCN4)CC3)c(F)c2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is ZKBTYEQRACTJME-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35FN6O5S/c1-17-13-18(2)24(19(3)14-17)40(38,39)32-22(26(36)37)16-31-25(35)20-5-6-23(21(28)15-20)33-9-11-34(12-10-33)27-29-7-4-8-30-27/h5-6,13-15,22,32H,4,7-12,16H2,1-3H3,(H,29,30)(H,31,35)(H,36,37)/t22-/m0/s1.
What are the key properties of (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 574.68 g/mol, XLogP of 1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 70155535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).