ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate

About ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate (PubChem CID 66856165) has the molecular formula C36H49N7O9 and a molecular weight of 723.83 g/mol. Its IUPAC name is ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name	ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate
PubChem CID	66856165
Molecular Formula	C36H49N7O9
Molecular Weight	723.83 g/mol
Exact Mass	723.36
IUPAC Name	ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate
SMILES	CCOC(=O)N1CCN(C(=O)[C@H](CCCCOC(C)=O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChI	InChI=1S/C36H49N7O9/c1-3-50-36(49)41-20-18-40(19-21-41)35(48)28(15-7-8-22-51-25(2)44)38-33(46)29-23-32(43(39-29)27-13-5-4-6-14-27)52-24-31(45)42-17-10-16-30(42)34(47)37-26-11-9-12-26/h4-6,13-14,23,26,28,30H,3,7-12,15-22,24H2,1-2H3,(H,37,47)(H,38,46)/t28-,30-/m0/s1
InChIKey	FKEPFKBHNNRGSG-JDXGNMNLSA-N
XLogP	2.04
TPSA	181.71 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	15
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.83
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate (CID 66856165) is ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCCCOC(C)=O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate?

The InChIKey is FKEPFKBHNNRGSG-JDXGNMNLSA-N. The full InChI is InChI=1S/C36H49N7O9/c1-3-50-36(49)41-20-18-40(19-21-41)35(48)28(15-7-8-22-51-25(2)44)38-33(46)29-23-32(43(39-29)27-13-5-4-6-14-27)52-24-31(45)42-17-10-16-30(42)34(47)37-26-11-9-12-26/h4-6,13-14,23,26,28,30H,3,7-12,15-22,24H2,1-2H3,(H,37,47)(H,38,46)/t28-,30-/m0/s1.

What are the key properties of ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate has a molecular weight of 723.83 g/mol, XLogP of 2.04, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-6-acetyloxy-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]hexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66856165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).