(2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid

C28H24F2N8O7S — CID 131954246

IUPAC(2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
SMILESCN1CCC(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-n5ccnn5)cn4)cc3F)C(=O)O)cc2)C1=O
InChIInChI=1S/C28H24F2N8O7S/c1-36-10-8-24(39)38(28(36)43)18-4-2-16(3-5-18)12-22(27(41)42)33-26(40)25-20(29)13-17(14-21(25)30)34-46(44,45)23-7-6-19(15-31-23)37-11-9-32-35-37/h2-7,9,11,13-15,22,34H,8,10,12H2,1H3,(H,33,40)(H,41,42)/t22-/m0/s1
InChIKeyOFONMOQZDDXECN-QFIPXVFZSA-N
MW654.61 g/mol
LogP1.96
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid (PubChem CID 131954246) has the molecular formula C28H24F2N8O7S and a molecular weight of 654.61 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
PubChem CID131954246
Molecular FormulaC28H24F2N8O7S
Molecular Weight654.61 g/mol
Exact Mass654.15
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
SMILESCN1CCC(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-n5ccnn5)cn4)cc3F)C(=O)O)cc2)C1=O
InChIInChI=1S/C28H24F2N8O7S/c1-36-10-8-24(39)38(28(36)43)18-4-2-16(3-5-18)12-22(27(41)42)33-26(40)25-20(29)13-17(14-21(25)30)34-46(44,45)23-7-6-19(15-31-23)37-11-9-32-35-37/h2-7,9,11,13-15,22,34H,8,10,12H2,1H3,(H,33,40)(H,41,42)/t22-/m0/s1
InChIKeyOFONMOQZDDXECN-QFIPXVFZSA-N
XLogP1.96
TPSA196.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.61
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid (CID 131954246) is (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid is CN1CCC(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-n5ccnn5)cn4)cc3F)C(=O)O)cc2)C1=O.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid?
The InChIKey is OFONMOQZDDXECN-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H24F2N8O7S/c1-36-10-8-24(39)38(28(36)43)18-4-2-16(3-5-18)12-22(27(41)42)33-26(40)25-20(29)13-17(14-21(25)30)34-46(44,45)23-7-6-19(15-31-23)37-11-9-32-35-37/h2-7,9,11,13-15,22,34H,8,10,12H2,1H3,(H,33,40)(H,41,42)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid has a molecular weight of 654.61 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 131954246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).