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

C30H25F2N7O7S — CID 131953811

IUPAC(2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-2-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(-c5ncccn5)cn4)cc3F)C(=O)O)cc2)C1=O
InChIInChI=1S/C30H25F2N7O7S/c1-38-12-9-25(40)39(30(38)44)20-6-3-17(4-7-20)13-23(29(42)43)36-28(41)26-21(31)14-19(15-22(26)32)37-47(45,46)24-8-5-18(16-35-24)27-33-10-2-11-34-27/h2-8,10-11,14-16,23,37H,9,12-13H2,1H3,(H,36,41)(H,42,43)/t23-/m0/s1
InChIKeyCPDNSVPVXJKRJH-QHCPKHFHSA-N
MW665.64 g/mol
LogP2.83
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-2-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-pyrimidin-2-yl-2-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid (PubChem CID 131953811) has the molecular formula C30H25F2N7O7S and a molecular weight of 665.64 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-2-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-pyrimidin-2-yl-2-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
PubChem CID131953811
Molecular FormulaC30H25F2N7O7S
Molecular Weight665.64 g/mol
Exact Mass665.15
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-2-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(-c5ncccn5)cn4)cc3F)C(=O)O)cc2)C1=O
InChIInChI=1S/C30H25F2N7O7S/c1-38-12-9-25(40)39(30(38)44)20-6-3-17(4-7-20)13-23(29(42)43)36-28(41)26-21(31)14-19(15-22(26)32)37-47(45,46)24-8-5-18(16-35-24)27-33-10-2-11-34-27/h2-8,10-11,14-16,23,37H,9,12-13H2,1H3,(H,36,41)(H,42,43)/t23-/m0/s1
InChIKeyCPDNSVPVXJKRJH-QHCPKHFHSA-N
XLogP2.83
TPSA191.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.64
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-2-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-pyrimidin-2-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-pyrimidin-2-yl-2-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid (CID 131953811) is (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-2-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-pyrimidin-2-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-pyrimidin-2-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(-c5ncccn5)cn4)cc3F)C(=O)O)cc2)C1=O.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-2-yl-2-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid?
The InChIKey is CPDNSVPVXJKRJH-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H25F2N7O7S/c1-38-12-9-25(40)39(30(38)44)20-6-3-17(4-7-20)13-23(29(42)43)36-28(41)26-21(31)14-19(15-22(26)32)37-47(45,46)24-8-5-18(16-35-24)27-33-10-2-11-34-27/h2-8,10-11,14-16,23,37H,9,12-13H2,1H3,(H,36,41)(H,42,43)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-2-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-pyrimidin-2-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 665.64 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-2-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 131953811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).