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

C33H45N7O7 — CID 66856100

IUPACethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
SMILESCCC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)n(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C33H45N7O7/c1-3-10-25(32(44)37-17-19-38(20-18-37)33(45)46-4-2)35-30(42)26-21-29(40(36-26)24-13-6-5-7-14-24)47-22-28(41)39-16-9-15-27(39)31(43)34-23-11-8-12-23/h5-7,13-14,21,23,25,27H,3-4,8-12,15-20,22H2,1-2H3,(H,34,43)(H,35,42)/t25-,27-/m0/s1
InChIKeySGVVXXNCQPFEJU-BDYUSTAISA-N
MW651.77 g/mol
LogP2.11
Rot. Bonds12

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

ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate (PubChem CID 66856100) has the molecular formula C33H45N7O7 and a molecular weight of 651.77 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]pentanoyl]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]pentanoyl]piperazine-1-carboxylate
PubChem CID66856100
Molecular FormulaC33H45N7O7
Molecular Weight651.77 g/mol
Exact Mass651.34
IUPAC Nameethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
SMILESCCC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)n(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C33H45N7O7/c1-3-10-25(32(44)37-17-19-38(20-18-37)33(45)46-4-2)35-30(42)26-21-29(40(36-26)24-13-6-5-7-14-24)47-22-28(41)39-16-9-15-27(39)31(43)34-23-11-8-12-23/h5-7,13-14,21,23,25,27H,3-4,8-12,15-20,22H2,1-2H3,(H,34,43)(H,35,42)/t25-,27-/m0/s1
InChIKeySGVVXXNCQPFEJU-BDYUSTAISA-N
XLogP2.11
TPSA155.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.77
LogP ≤ 52.11
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]pentanoyl]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]pentanoyl]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]pentanoyl]piperazine-1-carboxylate (CID 66856100) is ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]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]pentanoyl]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]pentanoyl]piperazine-1-carboxylate is CCC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)n(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCC)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]pentanoyl]piperazine-1-carboxylate?
The InChIKey is SGVVXXNCQPFEJU-BDYUSTAISA-N. The full InChI is InChI=1S/C33H45N7O7/c1-3-10-25(32(44)37-17-19-38(20-18-37)33(45)46-4-2)35-30(42)26-21-29(40(36-26)24-13-6-5-7-14-24)47-22-28(41)39-16-9-15-27(39)31(43)34-23-11-8-12-23/h5-7,13-14,21,23,25,27H,3-4,8-12,15-20,22H2,1-2H3,(H,34,43)(H,35,42)/t25-,27-/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]pentanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 651.77 g/mol, XLogP of 2.11, 12 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]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66856100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).