(2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-5-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

C33H30F2N8O7S — CID 131954227

IUPAC(2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-5-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(-c5cncnc5)cn4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21
InChIInChI=1S/C33H30F2N8O7S/c1-42-27-16-36-9-8-23(27)31(45)43(33(42)48)22-5-2-18(3-6-22)10-26(32(46)47)40-30(44)29-24(34)11-21(12-25(29)35)41-51(49,50)28-7-4-19(15-39-28)20-13-37-17-38-14-20/h2-7,11-15,17,23,26-27,36,41H,8-10,16H2,1H3,(H,40,44)(H,46,47)/t23?,26-,27?/m0/s1
InChIKeyCFYORPJLFKGYDW-YJPOWDFOSA-N
MW720.72 g/mol
LogP2.42
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-5-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-pyrimidin-5-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 131954227) has the molecular formula C33H30F2N8O7S and a molecular weight of 720.72 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-5-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-pyrimidin-5-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 CID131954227
Molecular FormulaC33H30F2N8O7S
Molecular Weight720.72 g/mol
Exact Mass720.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-5-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(-c5cncnc5)cn4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21
InChIInChI=1S/C33H30F2N8O7S/c1-42-27-16-36-9-8-23(27)31(45)43(33(42)48)22-5-2-18(3-6-22)10-26(32(46)47)40-30(44)29-24(34)11-21(12-25(29)35)41-51(49,50)28-7-4-19(15-39-28)20-13-37-17-38-14-20/h2-7,11-15,17,23,26-27,36,41H,8-10,16H2,1H3,(H,40,44)(H,46,47)/t23?,26-,27?/m0/s1
InChIKeyCFYORPJLFKGYDW-YJPOWDFOSA-N
XLogP2.42
TPSA203.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.72
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-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 131954227) is (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-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(-c5cncnc5)cn4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-5-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 CFYORPJLFKGYDW-YJPOWDFOSA-N. The full InChI is InChI=1S/C33H30F2N8O7S/c1-42-27-16-36-9-8-23(27)31(45)43(33(42)48)22-5-2-18(3-6-22)10-26(32(46)47)40-30(44)29-24(34)11-21(12-25(29)35)41-51(49,50)28-7-4-19(15-39-28)20-13-37-17-38-14-20/h2-7,11-15,17,23,26-27,36,41H,8-10,16H2,1H3,(H,40,44)(H,46,47)/t23?,26-,27?/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-5-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-pyrimidin-5-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 720.72 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(5-pyrimidin-5-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 131954227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).