(4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid

C38H45N7O9 — CID 66854783

IUPAC(4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCN(C(=O)[C@@H]1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)nn1-c1ccccc1)C1CC1
InChIInChI=1S/C38H45N7O9/c1-41(27-14-15-27)37(51)31-13-8-18-44(31)32(46)25-53-33-23-30(40-45(33)28-11-6-3-7-12-28)35(49)39-29(16-17-34(47)48)36(50)42-19-21-43(22-20-42)38(52)54-24-26-9-4-2-5-10-26/h2-7,9-12,23,27,29,31H,8,13-22,24-25H2,1H3,(H,39,49)(H,47,48)/t29-,31-/m0/s1
InChIKeyNETFWLSDPJSGDM-SMCANUKXSA-N
MW743.82 g/mol
LogP2.31
Rot. Bonds14

About (4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid

(4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 66854783) has the molecular formula C38H45N7O9 and a molecular weight of 743.82 g/mol. Its IUPAC name is (4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid
PubChem CID66854783
Molecular FormulaC38H45N7O9
Molecular Weight743.82 g/mol
Exact Mass743.33
IUPAC Name(4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid
SMILESCN(C(=O)[C@@H]1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)nn1-c1ccccc1)C1CC1
InChIInChI=1S/C38H45N7O9/c1-41(27-14-15-27)37(51)31-13-8-18-44(31)32(46)25-53-33-23-30(40-45(33)28-11-6-3-7-12-28)35(49)39-29(16-17-34(47)48)36(50)42-19-21-43(22-20-42)38(52)54-24-26-9-4-2-5-10-26/h2-7,9-12,23,27,29,31H,8,13-22,24-25H2,1H3,(H,39,49)(H,47,48)/t29-,31-/m0/s1
InChIKeyNETFWLSDPJSGDM-SMCANUKXSA-N
XLogP2.31
TPSA183.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.82
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
(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
(4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66854927
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
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
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
(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
(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
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
4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920259
ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate
CID 66856952

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid (CID 66854783) is (4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid is CN(C(=O)[C@@H]1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)nn1-c1ccccc1)C1CC1.
What is the InChIKey of (4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is NETFWLSDPJSGDM-SMCANUKXSA-N. The full InChI is InChI=1S/C38H45N7O9/c1-41(27-14-15-27)37(51)31-13-8-18-44(31)32(46)25-53-33-23-30(40-45(33)28-11-6-3-7-12-28)35(49)39-29(16-17-34(47)48)36(50)42-19-21-43(22-20-42)38(52)54-24-26-9-4-2-5-10-26/h2-7,9-12,23,27,29,31H,8,13-22,24-25H2,1H3,(H,39,49)(H,47,48)/t29-,31-/m0/s1.
What are the key properties of (4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 743.82 g/mol, XLogP of 2.31, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 66854783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).