[1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C58H86N6O9S — CID 157256060

About [1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

[1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 157256060) has the molecular formula C58H86N6O9S and a molecular weight of 1043.43 g/mol. Its IUPAC name is [1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• PubChem CID: 157256060
• Molecular Formula: C58H86N6O9S
• Molecular Weight: 1043.43 g/mol
• Exact Mass: 1042.62
• IUPAC Name: [1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OC(C(=O)N1CCN(C)CC1)c1ccc(C)cc1)C(C)C
• InChI: InChI=1S/C58H86N6O9S/c1-13-40(7)53(50(72-12)35-51(68)64-26-17-20-47(64)46(36-65)41(8)48(66)33-44(55-59-25-31-74-55)32-42-18-15-14-16-19-42)61(10)56(69)45(37(2)3)34-49(67)52(38(4)5)62(11)58(71)73-54(43-23-21-39(6)22-24-43)57(70)63-29-27-60(9)28-30-63/h14-16,18-19,21-25,31,37-38,40-41,44-47,50,52-54,65H,13,17,20,26-30,32-36H2,1-12H3/t40-,41+,44+,45-,46+,47-,50+,52-,53-,54?/m0/s1
• InChIKey: LIRDBGVRDYSSBI-AFVGWGKYSA-N
• XLogP: 8.09
• TPSA: 170.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.43
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The IUPAC name of [1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 157256060) is [1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

What is the SMILES notation for [1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The canonical SMILES for [1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OC(C(=O)N1CCN(C)CC1)c1ccc(C)cc1)C(C)C.

What is the InChIKey of [1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The InChIKey is LIRDBGVRDYSSBI-AFVGWGKYSA-N. The full InChI is InChI=1S/C58H86N6O9S/c1-13-40(7)53(50(72-12)35-51(68)64-26-17-20-47(64)46(36-65)41(8)48(66)33-44(55-59-25-31-74-55)32-42-18-15-14-16-19-42)61(10)56(69)45(37(2)3)34-49(67)52(38(4)5)62(11)58(71)73-54(43-23-21-39(6)22-24-43)57(70)63-29-27-60(9)28-30-63/h14-16,18-19,21-25,31,37-38,40-41,44-47,50,52-54,65H,13,17,20,26-30,32-36H2,1-12H3/t40-,41+,44+,45-,46+,47-,50+,52-,53-,54?/m0/s1.

What are the key properties of [1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

[1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 1043.43 g/mol, XLogP of 8.09, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 157256060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).