ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride

C23H29Cl2N5O4 — CID 67496192

IUPACethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
SMILESCCOC(=O)CN[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccnc(OC)c2)nn1C.Cl.Cl
InChIInChI=1S/C23H27N5O4.2ClH/c1-4-32-22(29)15-25-19(12-16-8-6-5-7-9-16)23(30)26-20-14-18(27-28(20)2)17-10-11-24-21(13-17)31-3;;/h5-11,13-14,19,25H,4,12,15H2,1-3H3,(H,26,30);2*1H/t19-;;/m0../s1
InChIKeyNOPJHVQRSAYCSG-TXEPZDRESA-N
MW510.42 g/mol
LogP3.04
Rot. Bonds10

About ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride

ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride (PubChem CID 67496192) has the molecular formula C23H29Cl2N5O4 and a molecular weight of 510.42 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
PubChem CID67496192
Molecular FormulaC23H29Cl2N5O4
Molecular Weight510.42 g/mol
Exact Mass509.16
IUPAC Nameethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
SMILESCCOC(=O)CN[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccnc(OC)c2)nn1C.Cl.Cl
InChIInChI=1S/C23H27N5O4.2ClH/c1-4-32-22(29)15-25-19(12-16-8-6-5-7-9-16)23(30)26-20-14-18(27-28(20)2)17-10-11-24-21(13-17)31-3;;/h5-11,13-14,19,25H,4,12,15H2,1-3H3,(H,26,30);2*1H/t19-;;/m0../s1
InChIKeyNOPJHVQRSAYCSG-TXEPZDRESA-N
XLogP3.04
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride?
The IUPAC name of ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride (CID 67496192) is ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride.
What is the SMILES notation for ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride?
The canonical SMILES for ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride is CCOC(=O)CN[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccnc(OC)c2)nn1C.Cl.Cl.
What is the InChIKey of ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride?
The InChIKey is NOPJHVQRSAYCSG-TXEPZDRESA-N. The full InChI is InChI=1S/C23H27N5O4.2ClH/c1-4-32-22(29)15-25-19(12-16-8-6-5-7-9-16)23(30)26-20-14-18(27-28(20)2)17-10-11-24-21(13-17)31-3;;/h5-11,13-14,19,25H,4,12,15H2,1-3H3,(H,26,30);2*1H/t19-;;/m0../s1.
What are the key properties of ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride?
ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride has a molecular weight of 510.42 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride is sourced from PubChem (CID 67496192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).