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

C24H26Cl2N4O4 — CID 11713123

IUPAC[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate
SMILESCOCC(=O)OC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C24H26Cl2N4O4/c1-14(2)29-22-9-18(19(26)11-28-22)16-8-20(27-10-16)24(32)30-21(12-34-23(31)13-33-3)15-5-4-6-17(25)7-15/h4-11,14,21,27H,12-13H2,1-3H3,(H,28,29)(H,30,32)/t21-/m1/s1
InChIKeyQKMTVPHLYFUTNO-OAQYLSRUSA-N
MW505.40 g/mol
LogP4.86
Rot. Bonds10

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

[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate (PubChem CID 11713123) has the molecular formula C24H26Cl2N4O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate
PubChem CID11713123
Molecular FormulaC24H26Cl2N4O4
Molecular Weight505.40 g/mol
Exact Mass504.13
IUPAC Name[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate
SMILESCOCC(=O)OC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C24H26Cl2N4O4/c1-14(2)29-22-9-18(19(26)11-28-22)16-8-20(27-10-16)24(32)30-21(12-34-23(31)13-33-3)15-5-4-6-17(25)7-15/h4-11,14,21,27H,12-13H2,1-3H3,(H,28,29)(H,30,32)/t21-/m1/s1
InChIKeyQKMTVPHLYFUTNO-OAQYLSRUSA-N
XLogP4.86
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate?
The IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate (CID 11713123) is [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate.
What is the SMILES notation for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate?
The canonical SMILES for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate is COCC(=O)OC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(Cl)c1.
What is the InChIKey of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate?
The InChIKey is QKMTVPHLYFUTNO-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4/c1-14(2)29-22-9-18(19(26)11-28-22)16-8-20(27-10-16)24(32)30-21(12-34-23(31)13-33-3)15-5-4-6-17(25)7-15/h4-11,14,21,27H,12-13H2,1-3H3,(H,28,29)(H,30,32)/t21-/m1/s1.
What are the key properties of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate?
[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate has a molecular weight of 505.40 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate is sourced from PubChem (CID 11713123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).