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

C30H26F2N6O7S — CID 131953788

About (2S)-2-[[2,6-difluoro-4-[(5-pyrrol-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-pyrrol-1-yl-2-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid (PubChem CID 131953788) has the molecular formula C30H26F2N6O7S and a molecular weight of 652.64 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(5-pyrrol-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-pyrrol-1-yl-2-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
• PubChem CID: 131953788
• Molecular Formula: C30H26F2N6O7S
• Molecular Weight: 652.64 g/mol
• Exact Mass: 652.16
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[(5-pyrrol-1-yl-2-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
• SMILES: CN1CCC(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-n5cccc5)cn4)cc3F)C(=O)O)cc2)C1=O
• InChI: InChI=1S/C30H26F2N6O7S/c1-36-13-10-26(39)38(30(36)43)20-6-4-18(5-7-20)14-24(29(41)42)34-28(40)27-22(31)15-19(16-23(27)32)35-46(44,45)25-9-8-21(17-33-25)37-11-2-3-12-37/h2-9,11-12,15-17,24,35H,10,13-14H2,1H3,(H,34,40)(H,41,42)/t24-/m0/s1
• InChIKey: VVHBBDIRIGOZBV-DEOSSOPVSA-N
• XLogP: 3.17
• TPSA: 171.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.64
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(5-pyrrol-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-pyrrol-1-yl-2-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid (CID 131953788) is (2S)-2-[[2,6-difluoro-4-[(5-pyrrol-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-pyrrol-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-pyrrol-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(-n5cccc5)cn4)cc3F)C(=O)O)cc2)C1=O.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(5-pyrrol-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 VVHBBDIRIGOZBV-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H26F2N6O7S/c1-36-13-10-26(39)38(30(36)43)20-6-4-18(5-7-20)14-24(29(41)42)34-28(40)27-22(31)15-19(16-23(27)32)35-46(44,45)25-9-8-21(17-33-25)37-11-2-3-12-37/h2-9,11-12,15-17,24,35H,10,13-14H2,1H3,(H,34,40)(H,41,42)/t24-/m0/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-[(5-pyrrol-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-pyrrol-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 652.64 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-difluoro-4-[(5-pyrrol-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 131953788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).