(2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid

C31H29F2N9O7S — CID 131954244

IUPAC(2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
SMILESCN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-n5ccnn5)cn4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21
InChIInChI=1S/C31H29F2N9O7S/c1-40-25-16-34-9-8-21(25)29(44)42(31(40)47)19-4-2-17(3-5-19)12-24(30(45)46)37-28(43)27-22(32)13-18(14-23(27)33)38-50(48,49)26-7-6-20(15-35-26)41-11-10-36-39-41/h2-7,10-11,13-15,21,24-25,34,38H,8-9,12,16H2,1H3,(H,37,43)(H,45,46)/t21?,24-,25?/m0/s1
InChIKeyFQYNPZVCKNZEEM-QNVARPAVSA-N
MW709.69 g/mol
LogP1.54
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid (PubChem CID 131954244) has the molecular formula C31H29F2N9O7S and a molecular weight of 709.69 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
PubChem CID131954244
Molecular FormulaC31H29F2N9O7S
Molecular Weight709.69 g/mol
Exact Mass709.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
SMILESCN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-n5ccnn5)cn4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21
InChIInChI=1S/C31H29F2N9O7S/c1-40-25-16-34-9-8-21(25)29(44)42(31(40)47)19-4-2-17(3-5-19)12-24(30(45)46)37-28(43)27-22(32)13-18(14-23(27)33)38-50(48,49)26-7-6-20(15-35-26)41-11-10-36-39-41/h2-7,10-11,13-15,21,24-25,34,38H,8-9,12,16H2,1H3,(H,37,43)(H,45,46)/t21?,24-,25?/m0/s1
InChIKeyFQYNPZVCKNZEEM-QNVARPAVSA-N
XLogP1.54
TPSA208.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.69
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-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-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid (CID 131954244) is (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid is CN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-n5ccnn5)cn4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The InChIKey is FQYNPZVCKNZEEM-QNVARPAVSA-N. The full InChI is InChI=1S/C31H29F2N9O7S/c1-40-25-16-34-9-8-21(25)29(44)42(31(40)47)19-4-2-17(3-5-19)12-24(30(45)46)37-28(43)27-22(32)13-18(14-23(27)33)38-50(48,49)26-7-6-20(15-35-26)41-11-10-36-39-41/h2-7,10-11,13-15,21,24-25,34,38H,8-9,12,16H2,1H3,(H,37,43)(H,45,46)/t21?,24-,25?/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid has a molecular weight of 709.69 g/mol, XLogP of 1.54, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[[5-(triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 131954244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).