(2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid

C111H163N9O18 — CID 162119178

IUPAC(2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid
SMILESC=CCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C41H63N3O6.C41H61N3O6.C29H39N3O6/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39(47)43-29-19-21-36(43)40(48)44-30-18-20-35(44)37(45)27-28-38(46)42-34(41(49)50)31-33-25-23-32(2)24-26-33;1-3-4-5-10-27(35)31-17-7-9-24(31)28(36)32-18-6-8-23(32)25(33)15-16-26(34)30-22(29(37)38)19-21-13-11-20(2)12-14-21/h10-11,23-26,34-36H,3-9,12-22,27-31H2,1-2H3,(H,42,46)(H,49,50);7-8,10-11,23-26,34-36H,3-6,9,12-22,27-31H2,1-2H3,(H,42,46)(H,49,50);3,11-14,22-24H,1,4-10,15-19H2,2H3,(H,30,34)(H,37,38)/b11-10-;8-7-,11-10-;/t2*34-,35-,36-;22-,23-,24-/m000/s1
InChIKeyZHEHTTQBFUGTED-SBWUAPGLSA-N
MW1911.57 g/mol
LogP17.52
Rot. Bonds60

About (2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid

(2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 162119178) has the molecular formula C111H163N9O18 and a molecular weight of 1911.57 g/mol. Its IUPAC name is (2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid
PubChem CID162119178
Molecular FormulaC111H163N9O18
Molecular Weight1911.57 g/mol
Exact Mass1910.21
IUPAC Name(2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid
SMILESC=CCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C41H63N3O6.C41H61N3O6.C29H39N3O6/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39(47)43-29-19-21-36(43)40(48)44-30-18-20-35(44)37(45)27-28-38(46)42-34(41(49)50)31-33-25-23-32(2)24-26-33;1-3-4-5-10-27(35)31-17-7-9-24(31)28(36)32-18-6-8-23(32)25(33)15-16-26(34)30-22(29(37)38)19-21-13-11-20(2)12-14-21/h10-11,23-26,34-36H,3-9,12-22,27-31H2,1-2H3,(H,42,46)(H,49,50);7-8,10-11,23-26,34-36H,3-6,9,12-22,27-31H2,1-2H3,(H,42,46)(H,49,50);3,11-14,22-24H,1,4-10,15-19H2,2H3,(H,30,34)(H,37,38)/b11-10-;8-7-,11-10-;/t2*34-,35-,36-;22-,23-,24-/m000/s1
InChIKeyZHEHTTQBFUGTED-SBWUAPGLSA-N
XLogP17.52
TPSA372.27 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds60
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001911.57
LogP ≤ 517.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid (CID 162119178) is (2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid is C=CCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is ZHEHTTQBFUGTED-SBWUAPGLSA-N. The full InChI is InChI=1S/C41H63N3O6.C41H61N3O6.C29H39N3O6/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39(47)43-29-19-21-36(43)40(48)44-30-18-20-35(44)37(45)27-28-38(46)42-34(41(49)50)31-33-25-23-32(2)24-26-33;1-3-4-5-10-27(35)31-17-7-9-24(31)28(36)32-18-6-8-23(32)25(33)15-16-26(34)30-22(29(37)38)19-21-13-11-20(2)12-14-21/h10-11,23-26,34-36H,3-9,12-22,27-31H2,1-2H3,(H,42,46)(H,49,50);7-8,10-11,23-26,34-36H,3-6,9,12-22,27-31H2,1-2H3,(H,42,46)(H,49,50);3,11-14,22-24H,1,4-10,15-19H2,2H3,(H,30,34)(H,37,38)/b11-10-;8-7-,11-10-;/t2*34-,35-,36-;22-,23-,24-/m000/s1.
What are the key properties of (2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid?
(2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 1911.57 g/mol, XLogP of 17.52, 60 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2S)-1-[(2S)-1-hex-5-enoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 162119178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).