(2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane

C184H298N14O29S5 — CID 158811946

IUPAC(2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.S.S.S.S.S
InChIInChI=1S/C39H61N3O6.C38H57N3O6.C37H59N3O6.C36H57N3O6.C34H54N2O5.5H2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-37(45)41-27-17-19-34(41)38(46)42-28-16-18-33(42)35(43)25-26-36(44)40-32(39(47)48)29-31-23-21-30(2)22-24-31;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-35(43)39-29-37(45)41-27-18-19-33(41)34(42)25-26-36(44)40-32(38(46)47)28-31-23-21-30(2)22-24-31;1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34(42)38-29(3)36(44)40-26-17-18-32(40)33(41)24-25-35(43)39-31(37(45)46)27-30-22-20-28(2)21-23-30;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-33(41)37-27-35(43)39-25-16-17-31(39)32(40)23-24-34(42)38-30(36(44)45)26-29-21-19-28(2)20-22-29;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-33(39)36-25-16-17-30(36)31(37)23-24-32(38)35-29(34(40)41)26-28-21-19-27(2)20-22-28;;;;;/h21-24,32-34H,3-20,25-29H2,1-2H3,(H,40,44)(H,47,48);7-8,10-11,21-24,32-33H,3-6,9,12-20,25-29H2,1-2H3,(H,39,43)(H,40,44)(H,46,47);20-23,29,31-32H,4-19,24-27H2,1-3H3,(H,38,42)(H,39,43)(H,45,46);19-22,30-31H,3-18,23-27H2,1-2H3,(H,37,41)(H,38,42)(H,44,45);19-22,29-30H,3-18,23-26H2,1-2H3,(H,35,38)(H,40,41);5*1H2/b;8-7-,11-10-;;;;;;;;/t32-,33-,34-;32-,33-;29-,31-,32-;30-,31-;29-,30-;;;;;/m00000...../s1
InChIKeyIUUMDMZQIDWUIP-QLRJNVHESA-N
MW3330.81 g/mol
LogP33.27
Rot. Bonds117

About (2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane

(2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane (PubChem CID 158811946) has the molecular formula C184H298N14O29S5 and a molecular weight of 3330.81 g/mol. Its IUPAC name is (2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane.

Molecular Properties

Compound Name(2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane
PubChem CID158811946
Molecular FormulaC184H298N14O29S5
Molecular Weight3330.81 g/mol
Exact Mass3328.09
IUPAC Name(2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.S.S.S.S.S
InChIInChI=1S/C39H61N3O6.C38H57N3O6.C37H59N3O6.C36H57N3O6.C34H54N2O5.5H2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-37(45)41-27-17-19-34(41)38(46)42-28-16-18-33(42)35(43)25-26-36(44)40-32(39(47)48)29-31-23-21-30(2)22-24-31;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-35(43)39-29-37(45)41-27-18-19-33(41)34(42)25-26-36(44)40-32(38(46)47)28-31-23-21-30(2)22-24-31;1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34(42)38-29(3)36(44)40-26-17-18-32(40)33(41)24-25-35(43)39-31(37(45)46)27-30-22-20-28(2)21-23-30;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-33(41)37-27-35(43)39-25-16-17-31(39)32(40)23-24-34(42)38-30(36(44)45)26-29-21-19-28(2)20-22-29;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-33(39)36-25-16-17-30(36)31(37)23-24-32(38)35-29(34(40)41)26-28-21-19-27(2)20-22-28;;;;;/h21-24,32-34H,3-20,25-29H2,1-2H3,(H,40,44)(H,47,48);7-8,10-11,21-24,32-33H,3-6,9,12-20,25-29H2,1-2H3,(H,39,43)(H,40,44)(H,46,47);20-23,29,31-32H,4-19,24-27H2,1-3H3,(H,38,42)(H,39,43)(H,45,46);19-22,30-31H,3-18,23-27H2,1-2H3,(H,37,41)(H,38,42)(H,44,45);19-22,29-30H,3-18,23-26H2,1-2H3,(H,35,38)(H,40,41);5*1H2/b;8-7-,11-10-;;;;;;;;/t32-,33-,34-;32-,33-;29-,31-,32-;30-,31-;29-,30-;;;;;/m00000...../s1
InChIKeyIUUMDMZQIDWUIP-QLRJNVHESA-N
XLogP33.27
TPSA626.51 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds117
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003330.81
LogP ≤ 533.27
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

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-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane?
The IUPAC name of (2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane (CID 158811946) is (2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane.
What is the SMILES notation for (2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane?
The canonical SMILES for (2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.S.S.S.S.S.
What is the InChIKey of (2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane?
The InChIKey is IUUMDMZQIDWUIP-QLRJNVHESA-N. The full InChI is InChI=1S/C39H61N3O6.C38H57N3O6.C37H59N3O6.C36H57N3O6.C34H54N2O5.5H2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-37(45)41-27-17-19-34(41)38(46)42-28-16-18-33(42)35(43)25-26-36(44)40-32(39(47)48)29-31-23-21-30(2)22-24-31;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-35(43)39-29-37(45)41-27-18-19-33(41)34(42)25-26-36(44)40-32(38(46)47)28-31-23-21-30(2)22-24-31;1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34(42)38-29(3)36(44)40-26-17-18-32(40)33(41)24-25-35(43)39-31(37(45)46)27-30-22-20-28(2)21-23-30;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-33(41)37-27-35(43)39-25-16-17-31(39)32(40)23-24-34(42)38-30(36(44)45)26-29-21-19-28(2)20-22-29;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-33(39)36-25-16-17-30(36)31(37)23-24-32(38)35-29(34(40)41)26-28-21-19-27(2)20-22-28;;;;;/h21-24,32-34H,3-20,25-29H2,1-2H3,(H,40,44)(H,47,48);7-8,10-11,21-24,32-33H,3-6,9,12-20,25-29H2,1-2H3,(H,39,43)(H,40,44)(H,46,47);20-23,29,31-32H,4-19,24-27H2,1-3H3,(H,38,42)(H,39,43)(H,45,46);19-22,30-31H,3-18,23-27H2,1-2H3,(H,37,41)(H,38,42)(H,44,45);19-22,29-30H,3-18,23-26H2,1-2H3,(H,35,38)(H,40,41);5*1H2/b;8-7-,11-10-;;;;;;;;/t32-,33-,34-;32-,33-;29-,31-,32-;30-,31-;29-,30-;;;;;/m00000...../s1.
What are the key properties of (2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane?
(2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane has a molecular weight of 3330.81 g/mol, XLogP of 33.27, 117 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2S)-1-[2-(hexadecanoylamino)acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)propanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-hexadecanoylpyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]acetyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;sulfane is sourced from PubChem (CID 158811946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).