(2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]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

C35H34F2N8O7S — CID 131953846

IUPAC(2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]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)cc2)cn1
InChIInChI=1S/C35H34F2N8O7S/c1-3-31-40-15-20(16-41-31)19-4-8-23(9-5-19)53(51,52)43-28-14-26(36)25(13-27(28)37)32(46)42-29(34(48)49)12-21-6-7-22(17-39-21)45-33(47)24-10-11-38-18-30(24)44(2)35(45)50/h4-9,13-17,24,29-30,38,43H,3,10-12,18H2,1-2H3,(H,42,46)(H,48,49)/t24?,29-,30?/m0/s1
InChIKeyKEGOADVHTDBQAH-OVVYKXRDSA-N
MW748.77 g/mol
LogP2.98
Rot. Bonds11

About (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]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-[[4-(2-ethylpyrimidin-5-yl)phenyl]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 131953846) has the molecular formula C35H34F2N8O7S and a molecular weight of 748.77 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]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-[[4-(2-ethylpyrimidin-5-yl)phenyl]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 CID131953846
Molecular FormulaC35H34F2N8O7S
Molecular Weight748.77 g/mol
Exact Mass748.22
IUPAC Name(2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]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)cc2)cn1
InChIInChI=1S/C35H34F2N8O7S/c1-3-31-40-15-20(16-41-31)19-4-8-23(9-5-19)53(51,52)43-28-14-26(36)25(13-27(28)37)32(46)42-29(34(48)49)12-21-6-7-22(17-39-21)45-33(47)24-10-11-38-18-30(24)44(2)35(45)50/h4-9,13-17,24,29-30,38,43H,3,10-12,18H2,1-2H3,(H,42,46)(H,48,49)/t24?,29-,30?/m0/s1
InChIKeyKEGOADVHTDBQAH-OVVYKXRDSA-N
XLogP2.98
TPSA203.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.77
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]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-[[4-(2-ethylpyrimidin-5-yl)phenyl]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-[[4-(2-ethylpyrimidin-5-yl)phenyl]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 131953846) is (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]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-[[4-(2-ethylpyrimidin-5-yl)phenyl]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-[[4-(2-ethylpyrimidin-5-yl)phenyl]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)cc2)cn1.
What is the InChIKey of (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]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 KEGOADVHTDBQAH-OVVYKXRDSA-N. The full InChI is InChI=1S/C35H34F2N8O7S/c1-3-31-40-15-20(16-41-31)19-4-8-23(9-5-19)53(51,52)43-28-14-26(36)25(13-27(28)37)32(46)42-29(34(48)49)12-21-6-7-22(17-39-21)45-33(47)24-10-11-38-18-30(24)44(2)35(45)50/h4-9,13-17,24,29-30,38,43H,3,10-12,18H2,1-2H3,(H,42,46)(H,48,49)/t24?,29-,30?/m0/s1.
What are the key properties of (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]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-[[4-(2-ethylpyrimidin-5-yl)phenyl]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 748.77 g/mol, XLogP of 2.98, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[4-(2-ethylpyrimidin-5-yl)phenyl]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 131953846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).