ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate

C31H41N7O7 — CID 66855175

IUPACethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H41N7O7/c1-3-44-31(43)36-17-15-35(16-18-36)30(42)21(2)32-28(40)24-19-27(38(34-24)23-11-5-4-6-12-23)45-20-26(39)37-14-8-13-25(37)29(41)33-22-9-7-10-22/h4-6,11-12,19,21-22,25H,3,7-10,13-18,20H2,1-2H3,(H,32,40)(H,33,41)/t21-,25-/m0/s1
InChIKeyLRSVBIQNGGSYIV-OFVILXPXSA-N
MW623.71 g/mol
LogP1.33
Rot. Bonds10

About ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 66855175) has the molecular formula C31H41N7O7 and a molecular weight of 623.71 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
PubChem CID66855175
Molecular FormulaC31H41N7O7
Molecular Weight623.71 g/mol
Exact Mass623.31
IUPAC Nameethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C31H41N7O7/c1-3-44-31(43)36-17-15-35(16-18-36)30(42)21(2)32-28(40)24-19-27(38(34-24)23-11-5-4-6-12-23)45-20-26(39)37-14-8-13-25(37)29(41)33-22-9-7-10-22/h4-6,11-12,19,21-22,25H,3,7-10,13-18,20H2,1-2H3,(H,32,40)(H,33,41)/t21-,25-/m0/s1
InChIKeyLRSVBIQNGGSYIV-OFVILXPXSA-N
XLogP1.33
TPSA155.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.71
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 66855175) is ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is LRSVBIQNGGSYIV-OFVILXPXSA-N. The full InChI is InChI=1S/C31H41N7O7/c1-3-44-31(43)36-17-15-35(16-18-36)30(42)21(2)32-28(40)24-19-27(38(34-24)23-11-5-4-6-12-23)45-20-26(39)37-14-8-13-25(37)29(41)33-22-9-7-10-22/h4-6,11-12,19,21-22,25H,3,7-10,13-18,20H2,1-2H3,(H,32,40)(H,33,41)/t21-,25-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 623.71 g/mol, XLogP of 1.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66855175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).