(2S)-2-[[2,6-difluoro-4-[(4-pyrrol-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

C34H27F2N6O7S+ — CID 131954219

IUPAC(2S)-2-[[2,6-difluoro-4-[(4-pyrrol-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(-n5cccc5)cc4)cc3F)C(=O)O)cc2)C1=O
InChIInChI=1S/C34H26F2N6O7S/c1-40-29-19-37-13-12-25(29)32(44)42(34(40)47)23-6-4-20(5-7-23)16-28(33(45)46)38-31(43)30-26(35)17-21(18-27(30)36)39-50(48,49)24-10-8-22(9-11-24)41-14-2-3-15-41/h2-15,17-19,25,28H,16H2,1H3,(H2-,38,39,43,45,46)/p+1/t25?,28-/m0/s1
InChIKeyZIJNUGDIHKAAFV-NMXAJACMSA-O
MW701.69 g/mol
LogP3.75
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[(4-pyrrol-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-pyrrol-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 131954219) has the molecular formula C34H27F2N6O7S+ and a molecular weight of 701.69 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(4-pyrrol-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-pyrrol-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 CID131954219
Molecular FormulaC34H27F2N6O7S+
Molecular Weight701.69 g/mol
Exact Mass701.16
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(4-pyrrol-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(-n5cccc5)cc4)cc3F)C(=O)O)cc2)C1=O
InChIInChI=1S/C34H26F2N6O7S/c1-40-29-19-37-13-12-25(29)32(44)42(34(40)47)23-6-4-20(5-7-23)16-28(33(45)46)38-31(43)30-26(35)17-21(18-27(30)36)39-50(48,49)24-10-8-22(9-11-24)41-14-2-3-15-41/h2-15,17-19,25,28H,16H2,1H3,(H2-,38,39,43,45,46)/p+1/t25?,28-/m0/s1
InChIKeyZIJNUGDIHKAAFV-NMXAJACMSA-O
XLogP3.75
TPSA170.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.69
LogP ≤ 53.75
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-pyrrol-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-pyrrol-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-pyrrol-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 131954219) is (2S)-2-[[2,6-difluoro-4-[(4-pyrrol-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-pyrrol-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-pyrrol-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(-n5cccc5)cc4)cc3F)C(=O)O)cc2)C1=O.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(4-pyrrol-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 ZIJNUGDIHKAAFV-NMXAJACMSA-O. The full InChI is InChI=1S/C34H26F2N6O7S/c1-40-29-19-37-13-12-25(29)32(44)42(34(40)47)23-6-4-20(5-7-23)16-28(33(45)46)38-31(43)30-26(35)17-21(18-27(30)36)39-50(48,49)24-10-8-22(9-11-24)41-14-2-3-15-41/h2-15,17-19,25,28H,16H2,1H3,(H2-,38,39,43,45,46)/p+1/t25?,28-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(4-pyrrol-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-pyrrol-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 701.69 g/mol, XLogP of 3.75, 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-pyrrol-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 131954219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).