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

C34H26F2N7O7S+ — CID 131954218

IUPAC(2S)-2-[[2,6-difluoro-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid
SMILESC[N+]1=C2C=NC=CC2C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccncc5)nc4)cc3F)C(=O)O)cc2)C1=O
InChIInChI=1S/C34H25F2N7O7S/c1-42-29-18-38-13-10-24(29)32(45)43(34(42)48)22-4-2-19(3-5-22)14-28(33(46)47)40-31(44)30-25(35)15-21(16-26(30)36)41-51(49,50)23-6-7-27(39-17-23)20-8-11-37-12-9-20/h2-13,15-18,24,28H,14H2,1H3,(H2-,40,41,44,46,47)/p+1/t24?,28-/m0/s1
InChIKeyHUEJEIOBYNQWCT-AZKKKJBWSA-O
MW714.69 g/mol
LogP3.41
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[(6-pyridin-4-yl-3-pyridinyl)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-[(6-pyridin-4-yl-3-pyridinyl)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 131954218) has the molecular formula C34H26F2N7O7S+ and a molecular weight of 714.69 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(6-pyridin-4-yl-3-pyridinyl)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-[(6-pyridin-4-yl-3-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid
PubChem CID131954218
Molecular FormulaC34H26F2N7O7S+
Molecular Weight714.69 g/mol
Exact Mass714.16
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid
SMILESC[N+]1=C2C=NC=CC2C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccncc5)nc4)cc3F)C(=O)O)cc2)C1=O
InChIInChI=1S/C34H25F2N7O7S/c1-42-29-18-38-13-10-24(29)32(45)43(34(42)48)22-4-2-19(3-5-22)14-28(33(46)47)40-31(44)30-25(35)15-21(16-26(30)36)41-51(49,50)23-6-7-27(39-17-23)20-8-11-37-12-9-20/h2-13,15-18,24,28H,14H2,1H3,(H2-,40,41,44,46,47)/p+1/t24?,28-/m0/s1
InChIKeyHUEJEIOBYNQWCT-AZKKKJBWSA-O
XLogP3.41
TPSA191.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.69
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2,6-difluoro-4-[(6-pyridin-4-yl-3-pyridinyl)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-[(6-pyridin-4-yl-3-pyridinyl)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-[(6-pyridin-4-yl-3-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid (CID 131954218) is (2S)-2-[[2,6-difluoro-4-[(6-pyridin-4-yl-3-pyridinyl)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-[(6-pyridin-4-yl-3-pyridinyl)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-[(6-pyridin-4-yl-3-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid is C[N+]1=C2C=NC=CC2C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ccncc5)nc4)cc3F)C(=O)O)cc2)C1=O.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(6-pyridin-4-yl-3-pyridinyl)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 HUEJEIOBYNQWCT-AZKKKJBWSA-O. The full InChI is InChI=1S/C34H25F2N7O7S/c1-42-29-18-38-13-10-24(29)32(45)43(34(42)48)22-4-2-19(3-5-22)14-28(33(46)47)40-31(44)30-25(35)15-21(16-26(30)36)41-51(49,50)23-6-7-27(39-17-23)20-8-11-37-12-9-20/h2-13,15-18,24,28H,14H2,1H3,(H2-,40,41,44,46,47)/p+1/t24?,28-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(6-pyridin-4-yl-3-pyridinyl)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-[(6-pyridin-4-yl-3-pyridinyl)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 714.69 g/mol, XLogP of 3.41, 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-[(6-pyridin-4-yl-3-pyridinyl)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 131954218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).