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

C36H29F2N6O7S+ — CID 131954238

IUPAC(2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid
SMILESCc1cnccc1-c1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)N[C@@H](Cc3ccc(N4C(=O)C5C=CN=CC5=[N+](C)C4=O)cc3)C(=O)O)c(F)c2)cc1
InChIInChI=1S/C36H28F2N6O7S/c1-20-18-39-13-11-26(20)22-5-9-25(10-6-22)52(50,51)42-23-16-28(37)32(29(38)17-23)33(45)41-30(35(47)48)15-21-3-7-24(8-4-21)44-34(46)27-12-14-40-19-31(27)43(2)36(44)49/h3-14,16-19,27,30H,15H2,1-2H3,(H2-,41,42,45,47,48)/p+1/t27?,30-/m0/s1
InChIKeyMTZZCAOETALOTQ-MILIPEGGSA-O
MW727.73 g/mol
LogP4.33
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid (PubChem CID 131954238) has the molecular formula C36H29F2N6O7S+ and a molecular weight of 727.73 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid
PubChem CID131954238
Molecular FormulaC36H29F2N6O7S+
Molecular Weight727.73 g/mol
Exact Mass727.18
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid
SMILESCc1cnccc1-c1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)N[C@@H](Cc3ccc(N4C(=O)C5C=CN=CC5=[N+](C)C4=O)cc3)C(=O)O)c(F)c2)cc1
InChIInChI=1S/C36H28F2N6O7S/c1-20-18-39-13-11-26(20)22-5-9-25(10-6-22)52(50,51)42-23-16-28(37)32(29(38)17-23)33(45)41-30(35(47)48)15-21-3-7-24(8-4-21)44-34(46)27-12-14-40-19-31(27)43(2)36(44)49/h3-14,16-19,27,30H,15H2,1-2H3,(H2-,41,42,45,47,48)/p+1/t27?,30-/m0/s1
InChIKeyMTZZCAOETALOTQ-MILIPEGGSA-O
XLogP4.33
TPSA178.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.73
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-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-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid (CID 131954238) is (2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid is Cc1cnccc1-c1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)N[C@@H](Cc3ccc(N4C(=O)C5C=CN=CC5=[N+](C)C4=O)cc3)C(=O)O)c(F)c2)cc1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid?
The InChIKey is MTZZCAOETALOTQ-MILIPEGGSA-O. The full InChI is InChI=1S/C36H28F2N6O7S/c1-20-18-39-13-11-26(20)22-5-9-25(10-6-22)52(50,51)42-23-16-28(37)32(29(38)17-23)33(45)41-30(35(47)48)15-21-3-7-24(8-4-21)44-34(46)27-12-14-40-19-31(27)43(2)36(44)49/h3-14,16-19,27,30H,15H2,1-2H3,(H2-,41,42,45,47,48)/p+1/t27?,30-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid has a molecular weight of 727.73 g/mol, XLogP of 4.33, 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-[[4-(3-methyl-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 131954238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).