2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one

C47H54N8O5 — CID 157458278

IUPAC2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one
SMILESCCCC(=O)CN[C@@H](Cc1ccccc1)C(=O)Cc1cc(-c2ccncc2)nn1CC.CCn1nc(-c2ccncc2)cc1CC(=O)[C@H](Cc1ccccc1)NCC(=O)O
InChIInChI=1S/C25H30N4O2.C22H24N4O3/c1-3-8-22(30)18-27-24(15-19-9-6-5-7-10-19)25(31)17-21-16-23(28-29(21)4-2)20-11-13-26-14-12-20;1-2-26-18(13-19(25-26)17-8-10-23-11-9-17)14-21(27)20(24-15-22(28)29)12-16-6-4-3-5-7-16/h5-7,9-14,16,24,27H,3-4,8,15,17-18H2,1-2H3;3-11,13,20,24H,2,12,14-15H2,1H3,(H,28,29)/t24-;20-/m00/s1
InChIKeyBTPUTAQQUVHHLK-ZAJBSXPZSA-N
MW811.00 g/mol
LogP6.01
Rot. Bonds22

About 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one

2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one (PubChem CID 157458278) has the molecular formula C47H54N8O5 and a molecular weight of 811.00 g/mol. Its IUPAC name is 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one.

Molecular Properties

Compound Name2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one
PubChem CID157458278
Molecular FormulaC47H54N8O5
Molecular Weight811.00 g/mol
Exact Mass810.42
IUPAC Name2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one
SMILESCCCC(=O)CN[C@@H](Cc1ccccc1)C(=O)Cc1cc(-c2ccncc2)nn1CC.CCn1nc(-c2ccncc2)cc1CC(=O)[C@H](Cc1ccccc1)NCC(=O)O
InChIInChI=1S/C25H30N4O2.C22H24N4O3/c1-3-8-22(30)18-27-24(15-19-9-6-5-7-10-19)25(31)17-21-16-23(28-29(21)4-2)20-11-13-26-14-12-20;1-2-26-18(13-19(25-26)17-8-10-23-11-9-17)14-21(27)20(24-15-22(28)29)12-16-6-4-3-5-7-16/h5-7,9-14,16,24,27H,3-4,8,15,17-18H2,1-2H3;3-11,13,20,24H,2,12,14-15H2,1H3,(H,28,29)/t24-;20-/m00/s1
InChIKeyBTPUTAQQUVHHLK-ZAJBSXPZSA-N
XLogP6.01
TPSA173.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.00
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one?
The IUPAC name of 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one (CID 157458278) is 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one.
What is the SMILES notation for 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one?
The canonical SMILES for 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one is CCCC(=O)CN[C@@H](Cc1ccccc1)C(=O)Cc1cc(-c2ccncc2)nn1CC.CCn1nc(-c2ccncc2)cc1CC(=O)[C@H](Cc1ccccc1)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one?
The InChIKey is BTPUTAQQUVHHLK-ZAJBSXPZSA-N. The full InChI is InChI=1S/C25H30N4O2.C22H24N4O3/c1-3-8-22(30)18-27-24(15-19-9-6-5-7-10-19)25(31)17-21-16-23(28-29(21)4-2)20-11-13-26-14-12-20;1-2-26-18(13-19(25-26)17-8-10-23-11-9-17)14-21(27)20(24-15-22(28)29)12-16-6-4-3-5-7-16/h5-7,9-14,16,24,27H,3-4,8,15,17-18H2,1-2H3;3-11,13,20,24H,2,12,14-15H2,1H3,(H,28,29)/t24-;20-/m00/s1.
What are the key properties of 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one?
2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one has a molecular weight of 811.00 g/mol, XLogP of 6.01, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]acetic acid;1-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-one is sourced from PubChem (CID 157458278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).