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

C34H33F2N9O7S — CID 131953853

IUPAC(2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid
SMILESCCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6CCNCC6N(C)C5=O)cn4)C(=O)O)cc3F)nc2)cn1
InChIInChI=1S/C34H33F2N9O7S/c1-3-29-39-14-19(15-40-29)18-4-7-30(41-13-18)53(51,52)43-26-12-24(35)23(11-25(26)36)31(46)42-27(33(48)49)10-20-5-6-21(16-38-20)45-32(47)22-8-9-37-17-28(22)44(2)34(45)50/h4-7,11-16,22,27-28,37,43H,3,8-10,17H2,1-2H3,(H,42,46)(H,48,49)/t22?,27-,28?/m0/s1
InChIKeyHCSNJEWHHIZXGL-MEHFANQYSA-N
MW749.76 g/mol
LogP2.38
Rot. Bonds11

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

(2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid (PubChem CID 131953853) has the molecular formula C34H33F2N9O7S and a molecular weight of 749.76 g/mol. Its IUPAC name is (2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid
PubChem CID131953853
Molecular FormulaC34H33F2N9O7S
Molecular Weight749.76 g/mol
Exact Mass749.22
IUPAC Name(2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid
SMILESCCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6CCNCC6N(C)C5=O)cn4)C(=O)O)cc3F)nc2)cn1
InChIInChI=1S/C34H33F2N9O7S/c1-3-29-39-14-19(15-40-29)18-4-7-30(41-13-18)53(51,52)43-26-12-24(35)23(11-25(26)36)31(46)42-27(33(48)49)10-20-5-6-21(16-38-20)45-32(47)22-8-9-37-17-28(22)44(2)34(45)50/h4-7,11-16,22,27-28,37,43H,3,8-10,17H2,1-2H3,(H,42,46)(H,48,49)/t22?,27-,28?/m0/s1
InChIKeyHCSNJEWHHIZXGL-MEHFANQYSA-N
XLogP2.38
TPSA216.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.76
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid (CID 131953853) is (2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid is CCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6CCNCC6N(C)C5=O)cn4)C(=O)O)cc3F)nc2)cn1.
What is the InChIKey of (2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid?
The InChIKey is HCSNJEWHHIZXGL-MEHFANQYSA-N. The full InChI is InChI=1S/C34H33F2N9O7S/c1-3-29-39-14-19(15-40-29)18-4-7-30(41-13-18)53(51,52)43-26-12-24(35)23(11-25(26)36)31(46)42-27(33(48)49)10-20-5-6-21(16-38-20)45-32(47)22-8-9-37-17-28(22)44(2)34(45)50/h4-7,11-16,22,27-28,37,43H,3,8-10,17H2,1-2H3,(H,42,46)(H,48,49)/t22?,27-,28?/m0/s1.
What are the key properties of (2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid?
(2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid has a molecular weight of 749.76 g/mol, XLogP of 2.38, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid is sourced from PubChem (CID 131953853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).