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

C33H26F2N7O7S+ — CID 131954235

IUPAC(2S)-2-[[2,6-difluoro-4-[(4-pyrazol-1-ylphenyl)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(-n5cccn5)cc4)cc3F)C(=O)O)cc2)C1=O
InChIInChI=1S/C33H25F2N7O7S/c1-40-28-18-36-13-11-24(28)31(44)42(33(40)47)22-5-3-19(4-6-22)15-27(32(45)46)38-30(43)29-25(34)16-20(17-26(29)35)39-50(48,49)23-9-7-21(8-10-23)41-14-2-12-37-41/h2-14,16-18,24,27H,15H2,1H3,(H2-,38,39,43,45,46)/p+1/t24?,27-/m0/s1
InChIKeySWNWFNNHUAIUER-WKDCXCOVSA-O
MW702.68 g/mol
LogP3.14
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[(4-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)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 131954235) has the molecular formula C33H26F2N7O7S+ and a molecular weight of 702.68 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(4-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid
PubChem CID131954235
Molecular FormulaC33H26F2N7O7S+
Molecular Weight702.68 g/mol
Exact Mass702.16
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(4-pyrazol-1-ylphenyl)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(-n5cccn5)cc4)cc3F)C(=O)O)cc2)C1=O
InChIInChI=1S/C33H25F2N7O7S/c1-40-28-18-36-13-11-24(28)31(44)42(33(40)47)22-5-3-19(4-6-22)15-27(32(45)46)38-30(43)29-25(34)16-20(17-26(29)35)39-50(48,49)23-9-7-21(8-10-23)41-14-2-12-37-41/h2-14,16-18,24,27H,15H2,1H3,(H2-,38,39,43,45,46)/p+1/t24?,27-/m0/s1
InChIKeySWNWFNNHUAIUER-WKDCXCOVSA-O
XLogP3.14
TPSA183.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.68
LogP ≤ 53.14
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-[(4-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid (CID 131954235) is (2S)-2-[[2,6-difluoro-4-[(4-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)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(-n5cccn5)cc4)cc3F)C(=O)O)cc2)C1=O.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(4-pyrazol-1-ylphenyl)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 SWNWFNNHUAIUER-WKDCXCOVSA-O. The full InChI is InChI=1S/C33H25F2N7O7S/c1-40-28-18-36-13-11-24(28)31(44)42(33(40)47)22-5-3-19(4-6-22)15-27(32(45)46)38-30(43)29-25(34)16-20(17-26(29)35)39-50(48,49)23-9-7-21(8-10-23)41-14-2-12-37-41/h2-14,16-18,24,27H,15H2,1H3,(H2-,38,39,43,45,46)/p+1/t24?,27-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(4-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)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 702.68 g/mol, XLogP of 3.14, 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-[(4-pyrazol-1-ylphenyl)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 131954235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).