ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate

C127H196N12O21S3 — CID 159381590

About ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate

ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 159381590) has the molecular formula C127H196N12O21S3 and a molecular weight of 2323.23 g/mol. Its IUPAC name is ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
• PubChem CID: 159381590
• Molecular Formula: C127H196N12O21S3
• Molecular Weight: 2323.23 g/mol
• Exact Mass: 2321.38
• IUPAC Name: ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
• SMILES: CCCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)CC(C)C(=O)OCC)cs1)C(C)C.CCCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cs1)C(C)C.CCCOCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)CC(C)C(=O)OCC)cs1)C(C)C
• InChI: InChI=1S/C44H70N4O7S.C44H68N4O7S.C39H58N4O7S/c1-11-22-54-28-48(43(51)35(31(7)12-2)25-39(49)37-16-14-15-21-47(37)9)38(29(4)5)26-40(53-10)42-46-36(27-56-42)41(50)45-34(23-32(8)44(52)55-13-3)24-33-19-17-30(6)18-20-33;1-11-21-48(43(52)35(30(7)12-2)25-39(50)37-16-14-15-22-47(37)10)38(28(4)5)26-40(55-32(9)49)42-46-36(27-56-42)41(51)45-34(23-31(8)44(53)54-13-3)24-33-19-17-29(6)18-20-33;1-9-19-43(38(47)29(26(5)10-2)22-34(45)32-18-14-15-20-42(32)7)33(25(3)4)23-35(50-27(6)44)37-41-31(24-51-37)36(46)40-30(39(48)49-8)21-28-16-12-11-13-17-28/h17-20,27,29,31-32,34-35,37-38,40H,11-16,21-26,28H2,1-10H3,(H,45,50);17-20,27-28,30-31,34-35,37-38,40H,11-16,21-26H2,1-10H3,(H,45,51);11-13,16-17,24-26,29-30,32-33,35H,9-10,14-15,18-23H2,1-8H3,(H,40,46)/t31-,32?,34+,35-,37+,38+,40+;30-,31?,34+,35-,37+,38+,40+;26-,29-,30-,32+,33+,35+/m000/s1
• InChIKey: LKZBHHZTAMCNMY-QGBXNONPSA-N
• XLogP: 21.57
• TPSA: 397.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 65
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2323.23
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate (CID 159381590) is ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate is CCCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)CC(C)C(=O)OCC)cs1)C(C)C.CCCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cs1)C(C)C.CCCOCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)CC(C)C(=O)OCC)cs1)C(C)C.

What is the InChIKey of ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate?

The InChIKey is LKZBHHZTAMCNMY-QGBXNONPSA-N. The full InChI is InChI=1S/C44H70N4O7S.C44H68N4O7S.C39H58N4O7S/c1-11-22-54-28-48(43(51)35(31(7)12-2)25-39(49)37-16-14-15-21-47(37)9)38(29(4)5)26-40(53-10)42-46-36(27-56-42)41(50)45-34(23-32(8)44(52)55-13-3)24-33-19-17-30(6)18-20-33;1-11-21-48(43(52)35(30(7)12-2)25-39(50)37-16-14-15-22-47(37)10)38(28(4)5)26-40(55-32(9)49)42-46-36(27-56-42)41(51)45-34(23-31(8)44(53)54-13-3)24-33-19-17-29(6)18-20-33;1-9-19-43(38(47)29(26(5)10-2)22-34(45)32-18-14-15-20-42(32)7)33(25(3)4)23-35(50-27(6)44)37-41-31(24-51-37)36(46)40-30(39(48)49-8)21-28-16-12-11-13-17-28/h17-20,27,29,31-32,34-35,37-38,40H,11-16,21-26,28H2,1-10H3,(H,45,50);17-20,27-28,30-31,34-35,37-38,40H,11-16,21-26H2,1-10H3,(H,45,51);11-13,16-17,24-26,29-30,32-33,35H,9-10,14-15,18-23H2,1-8H3,(H,40,46)/t31-,32?,34+,35-,37+,38+,40+;30-,31?,34+,35-,37+,38+,40+;26-,29-,30-,32+,33+,35+/m000/s1.

What are the key properties of ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate?

ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 2323.23 g/mol, XLogP of 21.57, 65 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;ethyl (4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(propoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoate;methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 159381590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).