(2S)-2-[[4-[[4-[2-(azetidin-1-yl)pyrimidin-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

C36H35F2N9O7S — CID 131953849

IUPAC(2S)-2-[[4-[[4-[2-(azetidin-1-yl)pyrimidin-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
SMILESCN1C(=O)N(c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5cnc(N6CCC6)nc5)cc4)cc3F)C(=O)O)nc2)C(=O)C2CCNCC21
InChIInChI=1S/C36H35F2N9O7S/c1-45-31-19-39-10-9-25(31)33(49)47(36(45)52)23-6-5-22(40-18-23)13-30(34(50)51)43-32(48)26-14-28(38)29(15-27(26)37)44-55(53,54)24-7-3-20(4-8-24)21-16-41-35(42-17-21)46-11-2-12-46/h3-8,14-18,25,30-31,39,44H,2,9-13,19H2,1H3,(H,43,48)(H,50,51)/t25?,30-,31?/m0/s1
InChIKeyAYAGIDKIFXVHRG-POUISYMWSA-N
MW775.79 g/mol
LogP2.63
Rot. Bonds11

About (2S)-2-[[4-[[4-[2-(azetidin-1-yl)pyrimidin-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-(azetidin-1-yl)pyrimidin-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 131953849) has the molecular formula C36H35F2N9O7S and a molecular weight of 775.79 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-[2-(azetidin-1-yl)pyrimidin-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-(azetidin-1-yl)pyrimidin-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 CID131953849
Molecular FormulaC36H35F2N9O7S
Molecular Weight775.79 g/mol
Exact Mass775.23
IUPAC Name(2S)-2-[[4-[[4-[2-(azetidin-1-yl)pyrimidin-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
SMILESCN1C(=O)N(c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5cnc(N6CCC6)nc5)cc4)cc3F)C(=O)O)nc2)C(=O)C2CCNCC21
InChIInChI=1S/C36H35F2N9O7S/c1-45-31-19-39-10-9-25(31)33(49)47(36(45)52)23-6-5-22(40-18-23)13-30(34(50)51)43-32(48)26-14-28(38)29(15-27(26)37)44-55(53,54)24-7-3-20(4-8-24)21-16-41-35(42-17-21)46-11-2-12-46/h3-8,14-18,25,30-31,39,44H,2,9-13,19H2,1H3,(H,43,48)(H,50,51)/t25?,30-,31?/m0/s1
InChIKeyAYAGIDKIFXVHRG-POUISYMWSA-N
XLogP2.63
TPSA207.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.79
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[4-[[4-[2-(azetidin-1-yl)pyrimidin-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-(azetidin-1-yl)pyrimidin-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-(azetidin-1-yl)pyrimidin-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 131953849) is (2S)-2-[[4-[[4-[2-(azetidin-1-yl)pyrimidin-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-(azetidin-1-yl)pyrimidin-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-(azetidin-1-yl)pyrimidin-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 CN1C(=O)N(c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5cnc(N6CCC6)nc5)cc4)cc3F)C(=O)O)nc2)C(=O)C2CCNCC21.
What is the InChIKey of (2S)-2-[[4-[[4-[2-(azetidin-1-yl)pyrimidin-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 AYAGIDKIFXVHRG-POUISYMWSA-N. The full InChI is InChI=1S/C36H35F2N9O7S/c1-45-31-19-39-10-9-25(31)33(49)47(36(45)52)23-6-5-22(40-18-23)13-30(34(50)51)43-32(48)26-14-28(38)29(15-27(26)37)44-55(53,54)24-7-3-20(4-8-24)21-16-41-35(42-17-21)46-11-2-12-46/h3-8,14-18,25,30-31,39,44H,2,9-13,19H2,1H3,(H,43,48)(H,50,51)/t25?,30-,31?/m0/s1.
What are the key properties of (2S)-2-[[4-[[4-[2-(azetidin-1-yl)pyrimidin-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-(azetidin-1-yl)pyrimidin-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 775.79 g/mol, XLogP of 2.63, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[4-[2-(azetidin-1-yl)pyrimidin-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 131953849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).