[3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate

C33H49N6O8P — CID 146444794

IUPAC[3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
SMILESCc1cn(C)nc1[C@H](Nc1c(Nc2ccnc(C(=O)N(C)C)c2OC(OP(=O)(O)O)(C(C)(C)C)C(C)(C)C)c(=O)c1=O)C1(C)CCCC1
InChIInChI=1S/C33H49N6O8P/c1-19-18-39(11)37-21(19)28(32(8)15-12-13-16-32)36-23-22(25(40)26(23)41)35-20-14-17-34-24(29(42)38(9)10)27(20)46-33(30(2,3)4,31(5,6)7)47-48(43,44)45/h14,17-18,28,36H,12-13,15-16H2,1-11H3,(H,34,35)(H2,43,44,45)/t28-/m0/s1
InChIKeyNZCLECTUPKBWBN-NDEPHWFRSA-N
MW688.76 g/mol
LogP5.18
Rot. Bonds11

About [3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate

[3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate (PubChem CID 146444794) has the molecular formula C33H49N6O8P and a molecular weight of 688.76 g/mol. Its IUPAC name is [3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
PubChem CID146444794
Molecular FormulaC33H49N6O8P
Molecular Weight688.76 g/mol
Exact Mass688.33
IUPAC Name[3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
SMILESCc1cn(C)nc1[C@H](Nc1c(Nc2ccnc(C(=O)N(C)C)c2OC(OP(=O)(O)O)(C(C)(C)C)C(C)(C)C)c(=O)c1=O)C1(C)CCCC1
InChIInChI=1S/C33H49N6O8P/c1-19-18-39(11)37-21(19)28(32(8)15-12-13-16-32)36-23-22(25(40)26(23)41)35-20-14-17-34-24(29(42)38(9)10)27(20)46-33(30(2,3)4,31(5,6)7)47-48(43,44)45/h14,17-18,28,36H,12-13,15-16H2,1-11H3,(H,34,35)(H2,43,44,45)/t28-/m0/s1
InChIKeyNZCLECTUPKBWBN-NDEPHWFRSA-N
XLogP5.18
TPSA185.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.76
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?
The IUPAC name of [3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate (CID 146444794) is [3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?
The canonical SMILES for [3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate is Cc1cn(C)nc1[C@H](Nc1c(Nc2ccnc(C(=O)N(C)C)c2OC(OP(=O)(O)O)(C(C)(C)C)C(C)(C)C)c(=O)c1=O)C1(C)CCCC1.
What is the InChIKey of [3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?
The InChIKey is NZCLECTUPKBWBN-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H49N6O8P/c1-19-18-39(11)37-21(19)28(32(8)15-12-13-16-32)36-23-22(25(40)26(23)41)35-20-14-17-34-24(29(42)38(9)10)27(20)46-33(30(2,3)4,31(5,6)7)47-48(43,44)45/h14,17-18,28,36H,12-13,15-16H2,1-11H3,(H,34,35)(H2,43,44,45)/t28-/m0/s1.
What are the key properties of [3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?
[3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate has a molecular weight of 688.76 g/mol, XLogP of 5.18, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(dimethylcarbamoyl)-4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-pyridinyl]oxy]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 146444794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).