methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate

C31H31FN4O5 — CID 90426919

IUPACmethyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NC(=O)c1ccc(-c2c(NC(=O)O[C@H](C)c3ccccc3)c(C)nn2C)cc1
InChIInChI=1S/C31H31FN4O5/c1-19-27(34-31(39)41-20(2)22-8-6-5-7-9-22)28(36(3)35-19)23-12-14-24(15-13-23)29(37)33-26(30(38)40-4)18-21-10-16-25(32)17-11-21/h5-17,20,26H,18H2,1-4H3,(H,33,37)(H,34,39)/t20-,26?/m1/s1
InChIKeyOWXNPLHPVOTJNJ-TUHVGIAZSA-N
MW558.61 g/mol
LogP5.36
Rot. Bonds9

About methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate

methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 90426919) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID90426919
Molecular FormulaC31H31FN4O5
Molecular Weight558.61 g/mol
Exact Mass558.23
IUPAC Namemethyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NC(=O)c1ccc(-c2c(NC(=O)O[C@H](C)c3ccccc3)c(C)nn2C)cc1
InChIInChI=1S/C31H31FN4O5/c1-19-27(34-31(39)41-20(2)22-8-6-5-7-9-22)28(36(3)35-19)23-12-14-24(15-13-23)29(37)33-26(30(38)40-4)18-21-10-16-25(32)17-11-21/h5-17,20,26H,18H2,1-4H3,(H,33,37)(H,34,39)/t20-,26?/m1/s1
InChIKeyOWXNPLHPVOTJNJ-TUHVGIAZSA-N
XLogP5.36
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate (CID 90426919) is methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)C(Cc1ccc(F)cc1)NC(=O)c1ccc(-c2c(NC(=O)O[C@H](C)c3ccccc3)c(C)nn2C)cc1.
What is the InChIKey of methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is OWXNPLHPVOTJNJ-TUHVGIAZSA-N. The full InChI is InChI=1S/C31H31FN4O5/c1-19-27(34-31(39)41-20(2)22-8-6-5-7-9-22)28(36(3)35-19)23-12-14-24(15-13-23)29(37)33-26(30(38)40-4)18-21-10-16-25(32)17-11-21/h5-17,20,26H,18H2,1-4H3,(H,33,37)(H,34,39)/t20-,26?/m1/s1.
What are the key properties of methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate?
methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 558.61 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 90426919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).