N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide

C115H130N12O17S7 — CID 160828724

About N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide

N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide (PubChem CID 160828724) has the molecular formula C115H130N12O17S7 and a molecular weight of 2176.84 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide
• PubChem CID: 160828724
• Molecular Formula: C115H130N12O17S7
• Molecular Weight: 2176.84 g/mol
• Exact Mass: 2174.77
• IUPAC Name: N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide
• SMILES: Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(C)C)[C@H](C)O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(C)C)c2cccs2)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CS)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cccs2)N2Cc3ccccc3C2=O)cc1
• InChI: InChI=1S/C31H29N3O4S2.C29H35N3O4S2.C28H29N3O4S2.C27H37N3O5S/c1-19-29(40-18-32-19)21-11-8-20(9-12-21)10-13-26(36)25-15-23(35)17-33(25)31(38)28(27-7-4-14-39-27)34-16-22-5-2-3-6-24(22)30(34)37;1-18(2)6-13-26(35)31-27(25-5-4-14-37-25)29(36)32-16-22(33)15-23(32)24(34)12-9-20-7-10-21(11-8-20)28-19(3)30-17-38-28;1-17-26(37-16-29-17)19-9-6-18(7-10-19)8-11-25(33)23-12-21(32)14-31(23)28(35)24(15-36)30-13-20-4-2-3-5-22(20)27(30)34;1-16(2)5-12-24(34)29-25(18(4)31)27(35)30-14-21(32)13-22(30)23(33)11-8-19-6-9-20(10-7-19)26-17(3)28-15-36-26/h2-9,11-12,14,18,23,25,28,35H,10,13,15-17H2,1H3;4-5,7-8,10-11,14,17-18,22-23,27,33H,6,9,12-13,15-16H2,1-3H3,(H,31,35);2-7,9-10,16,21,23-24,32,36H,8,11-15H2,1H3;6-7,9-10,15-16,18,21-22,25,31-32H,5,8,11-14H2,1-4H3,(H,29,34)/t23-,25+,28+;22-,23+,27+;21-,23+,24+;18-,21+,22-,25-/m1110/s1
• InChIKey: SGNCHSKCIJEVNZ-SQUJWJGZSA-N
• XLogP: 16.40
• TPSA: 401.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2176.84
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide?

The IUPAC name of N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide (CID 160828724) is N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide.

What is the SMILES notation for N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide?

The canonical SMILES for N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(C)C)[C@H](C)O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(C)C)c2cccs2)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CS)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cccs2)N2Cc3ccccc3C2=O)cc1.

What is the InChIKey of N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide?

The InChIKey is SGNCHSKCIJEVNZ-SQUJWJGZSA-N. The full InChI is InChI=1S/C31H29N3O4S2.C29H35N3O4S2.C28H29N3O4S2.C27H37N3O5S/c1-19-29(40-18-32-19)21-11-8-20(9-12-21)10-13-26(36)25-15-23(35)17-33(25)31(38)28(27-7-4-14-39-27)34-16-22-5-2-3-6-24(22)30(34)37;1-18(2)6-13-26(35)31-27(25-5-4-14-37-25)29(36)32-16-22(33)15-23(32)24(34)12-9-20-7-10-21(11-8-20)28-19(3)30-17-38-28;1-17-26(37-16-29-17)19-9-6-18(7-10-19)8-11-25(33)23-12-21(32)14-31(23)28(35)24(15-36)30-13-20-4-2-3-5-22(20)27(30)34;1-16(2)5-12-24(34)29-25(18(4)31)27(35)30-14-21(32)13-22(30)23(33)11-8-19-6-9-20(10-7-19)26-17(3)28-15-36-26/h2-9,11-12,14,18,23,25,28,35H,10,13,15-17H2,1H3;4-5,7-8,10-11,14,17-18,22-23,27,33H,6,9,12-13,15-16H2,1-3H3,(H,31,35);2-7,9-10,16,21,23-24,32,36H,8,11-15H2,1H3;6-7,9-10,15-16,18,21-22,25,31-32H,5,8,11-14H2,1-4H3,(H,29,34)/t23-,25+,28+;22-,23+,27+;21-,23+,24+;18-,21+,22-,25-/m1110/s1.

What are the key properties of N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide?

N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide has a molecular weight of 2176.84 g/mol, XLogP of 16.40, 38 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-4-methylpentanamide;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide is sourced from PubChem (CID 160828724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).