ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate

C103H175N15O19S4Si — CID 159850213

About ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate

ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate (PubChem CID 159850213) has the molecular formula C103H175N15O19S4Si and a molecular weight of 2083.97 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
• PubChem CID: 159850213
• Molecular Formula: C103H175N15O19S4Si
• Molecular Weight: 2083.97 g/mol
• Exact Mass: 2082.18
• IUPAC Name: ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
• SMILES: CCOC(=O)c1csc([C@H](O)C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@@H](C)CC)n1.CC[C@H](C)C(N=[N+]=[N-])C(=O)N(C)[C@H](C[C@@H](O[Si](CC)(CC)CC)c1nc(C(=O)OC)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)NC)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC)cs1)C(C)C
• InChI: InChI=1S/C28H46N4O5S.C26H44N4O4S.C25H42N2O6S.C24H43N5O4SSi/c1-9-18(4)20(14-24(34)22-12-10-11-13-31(22)7)28(36)32(8)23(17(2)3)15-25(37-19(5)33)27-30-21(16-38-27)26(35)29-6;1-8-17(4)18(13-22(31)20-11-9-10-12-29(20)6)26(34)30(7)21(16(2)3)14-23(32)25-28-19(15-35-25)24(33)27-5;1-10-16(5)17(12-21(29)33-25(6,7)8)23(30)27(9)19(15(3)4)13-20(28)22-26-18(14-34-22)24(31)32-11-2;1-10-17(7)21(27-28-25)23(30)29(8)19(16(5)6)14-20(33-35(11-2,12-3)13-4)22-26-18(15-34-22)24(31)32-9/h16-18,20,22-23,25H,9-15H2,1-8H3,(H,29,35);15-18,20-21,23,32H,8-14H2,1-7H3,(H,27,33);14-17,19-20,28H,10-13H2,1-9H3;15-17,19-21H,10-14H2,1-9H3/t18-,20-,22+,23+,25+;17-,18-,20+,21+,23+;16-,17-,19+,20+;17-,19+,20+,21?/m0000/s1
• InChIKey: NPVITQTYKVCFML-SFDLZTMQSA-N
• XLogP: 18.81
• TPSA: 435.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 52
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2083.97
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

The IUPAC name of ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate (CID 159850213) is ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate.

What is the SMILES notation for ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

The canonical SMILES for ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate is CCOC(=O)c1csc([C@H](O)C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@@H](C)CC)n1.CC[C@H](C)C(N=[N+]=[N-])C(=O)N(C)[C@H](C[C@@H](O[Si](CC)(CC)CC)c1nc(C(=O)OC)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)NC)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC)cs1)C(C)C.

What is the InChIKey of ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

The InChIKey is NPVITQTYKVCFML-SFDLZTMQSA-N. The full InChI is InChI=1S/C28H46N4O5S.C26H44N4O4S.C25H42N2O6S.C24H43N5O4SSi/c1-9-18(4)20(14-24(34)22-12-10-11-13-31(22)7)28(36)32(8)23(17(2)3)15-25(37-19(5)33)27-30-21(16-38-27)26(35)29-6;1-8-17(4)18(13-22(31)20-11-9-10-12-29(20)6)26(34)30(7)21(16(2)3)14-23(32)25-28-19(15-35-25)24(33)27-5;1-10-16(5)17(12-21(29)33-25(6,7)8)23(30)27(9)19(15(3)4)13-20(28)22-26-18(14-34-22)24(31)32-11-2;1-10-17(7)21(27-28-25)23(30)29(8)19(16(5)6)14-20(33-35(11-2,12-3)13-4)22-26-18(15-34-22)24(31)32-9/h16-18,20,22-23,25H,9-15H2,1-8H3,(H,29,35);15-18,20-21,23,32H,8-14H2,1-7H3,(H,27,33);14-17,19-20,28H,10-13H2,1-9H3;15-17,19-21H,10-14H2,1-9H3/t18-,20-,22+,23+,25+;17-,18-,20+,21+,23+;16-,17-,19+,20+;17-,19+,20+,21?/m0000/s1.

What are the key properties of ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate has a molecular weight of 2083.97 g/mol, XLogP of 18.81, 52 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 159850213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).