[(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate

C25H29ClN4O4 — CID 71109410

IUPAC[(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate
SMILESCOCC(=O)OC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(C)c1
InChIInChI=1S/C25H29ClN4O4/c1-15(2)29-23-10-19(20(26)12-28-23)18-9-21(27-11-18)25(32)30-22(13-34-24(31)14-33-4)17-7-5-6-16(3)8-17/h5-12,15,22,27H,13-14H2,1-4H3,(H,28,29)(H,30,32)/t22-/m1/s1
InChIKeyZIUATODXXLXHJQ-JOCHJYFZSA-N
MW484.98 g/mol
LogP4.52
Rot. Bonds10

About [(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate

[(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate (PubChem CID 71109410) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is [(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate
PubChem CID71109410
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC Name[(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate
SMILESCOCC(=O)OC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(C)c1
InChIInChI=1S/C25H29ClN4O4/c1-15(2)29-23-10-19(20(26)12-28-23)18-9-21(27-11-18)25(32)30-22(13-34-24(31)14-33-4)17-7-5-6-16(3)8-17/h5-12,15,22,27H,13-14H2,1-4H3,(H,28,29)(H,30,32)/t22-/m1/s1
InChIKeyZIUATODXXLXHJQ-JOCHJYFZSA-N
XLogP4.52
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate?
The IUPAC name of [(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate (CID 71109410) is [(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate.
What is the SMILES notation for [(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate?
The canonical SMILES for [(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate is COCC(=O)OC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(C)c1.
What is the InChIKey of [(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate?
The InChIKey is ZIUATODXXLXHJQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-15(2)29-23-10-19(20(26)12-28-23)18-9-21(27-11-18)25(32)30-22(13-34-24(31)14-33-4)17-7-5-6-16(3)8-17/h5-12,15,22,27H,13-14H2,1-4H3,(H,28,29)(H,30,32)/t22-/m1/s1.
What are the key properties of [(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate?
[(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate has a molecular weight of 484.98 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] 2-methoxyacetate is sourced from PubChem (CID 71109410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).