(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide

C36H32N14O6S2 — CID 135163493

IUPAC(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(-c2nccs2)cn1)n1cnc2c1c(=O)n(Cc1cnc(-c3ccc(NC(=O)[C@H](C)n4cnc5c4c(=O)n(C)c(=O)n5C)nc3)s1)c(=O)n2C
InChIInChI=1S/C36H32N14O6S2/c1-18(49-16-41-27-25(49)33(53)47(5)35(55)45(27)3)29(51)44-24-9-7-21(13-39-24)32-40-14-22(58-32)15-48-34(54)26-28(46(4)36(48)56)42-17-50(26)19(2)30(52)43-23-8-6-20(12-38-23)31-37-10-11-57-31/h6-14,16-19H,15H2,1-5H3,(H,38,43,52)(H,39,44,51)/t18-,19+/m0/s1
InChIKeyHJQZNPGPYMFDHV-RBUKOAKNSA-N
MW820.88 g/mol
LogP2.13
Rot. Bonds10

About (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide (PubChem CID 135163493) has the molecular formula C36H32N14O6S2 and a molecular weight of 820.88 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide
PubChem CID135163493
Molecular FormulaC36H32N14O6S2
Molecular Weight820.88 g/mol
Exact Mass820.21
IUPAC Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(-c2nccs2)cn1)n1cnc2c1c(=O)n(Cc1cnc(-c3ccc(NC(=O)[C@H](C)n4cnc5c4c(=O)n(C)c(=O)n5C)nc3)s1)c(=O)n2C
InChIInChI=1S/C36H32N14O6S2/c1-18(49-16-41-27-25(49)33(53)47(5)35(55)45(27)3)29(51)44-24-9-7-21(13-39-24)32-40-14-22(58-32)15-48-34(54)26-28(46(4)36(48)56)42-17-50(26)19(2)30(52)43-23-8-6-20(12-38-23)31-37-10-11-57-31/h6-14,16-19H,15H2,1-5H3,(H,38,43,52)(H,39,44,51)/t18-,19+/m0/s1
InChIKeyHJQZNPGPYMFDHV-RBUKOAKNSA-N
XLogP2.13
TPSA233.40 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.88
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide (CID 135163493) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide is C[C@H](C(=O)Nc1ccc(-c2nccs2)cn1)n1cnc2c1c(=O)n(Cc1cnc(-c3ccc(NC(=O)[C@H](C)n4cnc5c4c(=O)n(C)c(=O)n5C)nc3)s1)c(=O)n2C.
What is the InChIKey of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide?
The InChIKey is HJQZNPGPYMFDHV-RBUKOAKNSA-N. The full InChI is InChI=1S/C36H32N14O6S2/c1-18(49-16-41-27-25(49)33(53)47(5)35(55)45(27)3)29(51)44-24-9-7-21(13-39-24)32-40-14-22(58-32)15-48-34(54)26-28(46(4)36(48)56)42-17-50(26)19(2)30(52)43-23-8-6-20(12-38-23)31-37-10-11-57-31/h6-14,16-19H,15H2,1-5H3,(H,38,43,52)(H,39,44,51)/t18-,19+/m0/s1.
What are the key properties of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide?
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide has a molecular weight of 820.88 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[5-[[3-methyl-2,6-dioxo-7-[(2R)-1-oxo-1-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]propan-2-yl]purin-1-yl]methyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 135163493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).