(2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C29H36N6O11 — CID 66855478

IUPAC(2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3C[C@H](O)C[C@H]3C(=O)O)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H36N6O11/c1-2-45-29(44)33-12-10-32(11-13-33)27(41)20(8-9-25(38)39)30-26(40)21-15-24(35(31-21)18-6-4-3-5-7-18)46-17-23(37)34-16-19(36)14-22(34)28(42)43/h3-7,15,19-20,22,36H,2,8-14,16-17H2,1H3,(H,30,40)(H,38,39)(H,42,43)/t19-,20?,22+/m1/s1
InChIKeyXISCQOBIDCUORV-OBIJOXKXSA-N
MW644.64 g/mol
LogP-0.44
Rot. Bonds12

About (2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 66855478) has the molecular formula C29H36N6O11 and a molecular weight of 644.64 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID66855478
Molecular FormulaC29H36N6O11
Molecular Weight644.64 g/mol
Exact Mass644.24
IUPAC Name(2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3C[C@H](O)C[C@H]3C(=O)O)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H36N6O11/c1-2-45-29(44)33-12-10-32(11-13-33)27(41)20(8-9-25(38)39)30-26(40)21-15-24(35(31-21)18-6-4-3-5-7-18)46-17-23(37)34-16-19(36)14-22(34)28(42)43/h3-7,15,19-20,22,36H,2,8-14,16-17H2,1H3,(H,30,40)(H,38,39)(H,42,43)/t19-,20?,22+/m1/s1
InChIKeyXISCQOBIDCUORV-OBIJOXKXSA-N
XLogP-0.44
TPSA221.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.64
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

4-[[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66855185
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(3-ethoxy-3-oxopropoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66920299
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[2-oxo-2-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid
CID 66855143
4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920259
(4S)-4-[[5-[2-[(2S)-2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66854956
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66855085
(4S)-4-[[5-[2-(2-carboxypropan-2-ylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920380
(4S)-4-[[5-[2-[(2-amino-2-oxoethyl)-cyclopropylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920225
ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 66855049
(4S)-4-[[5-(3,3-dimethyl-2-oxobutoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(2,2-dimethylpropoxycarbonyl)piperazin-1-yl]-5-oxopentanoic acid
CID 66920326
ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate
CID 66854919
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
CID 66920102

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 66855478) is (2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3C[C@H](O)C[C@H]3C(=O)O)n(-c3ccccc3)n2)CC1.
What is the InChIKey of (2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is XISCQOBIDCUORV-OBIJOXKXSA-N. The full InChI is InChI=1S/C29H36N6O11/c1-2-45-29(44)33-12-10-32(11-13-33)27(41)20(8-9-25(38)39)30-26(40)21-15-24(35(31-21)18-6-4-3-5-7-18)46-17-23(37)34-16-19(36)14-22(34)28(42)43/h3-7,15,19-20,22,36H,2,8-14,16-17H2,1H3,(H,30,40)(H,38,39)(H,42,43)/t19-,20?,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 644.64 g/mol, XLogP of -0.44, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-1-phenylpyrazol-5-yl]oxyacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66855478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).