(2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C55H81N7O11S — CID 129153302

About (2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 129153302) has the molecular formula C55H81N7O11S and a molecular weight of 1048.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 129153302
• Molecular Formula: C55H81N7O11S
• Molecular Weight: 1048.36 g/mol
• Exact Mass: 1047.57
• IUPAC Name: (2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCOCCOCCON1C(=O)c2ccccc2C1=O)C(C)C
• InChI: InChI=1S/C55H81N7O11S/c1-12-37(6)48(44(69-10)34-45(63)61-25-18-23-43(61)49(70-11)38(7)50(64)57-42(52-56-24-32-74-52)33-39-19-14-13-15-20-39)60(9)55(68)46(35(2)3)58-51(65)47(36(4)5)59(8)26-27-71-28-29-72-30-31-73-62-53(66)40-21-16-17-22-41(40)54(62)67/h13-17,19-22,24,32,35-38,42-44,46-49H,12,18,23,25-31,33-34H2,1-11H3,(H,57,64)(H,58,65)/t37-,38+,42-,43-,44+,46-,47?,48?,49+/m0/s1
• InChIKey: WUHCNPPBAIBJBI-URDUDKRMSA-N
• XLogP: 5.82
• TPSA: 198.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.36
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 129153302) is (2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCOCCOCCON1C(=O)c2ccccc2C1=O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is WUHCNPPBAIBJBI-URDUDKRMSA-N. The full InChI is InChI=1S/C55H81N7O11S/c1-12-37(6)48(44(69-10)34-45(63)61-25-18-23-43(61)49(70-11)38(7)50(64)57-42(52-56-24-32-74-52)33-39-19-14-13-15-20-39)60(9)55(68)46(35(2)3)58-51(65)47(36(4)5)59(8)26-27-71-28-29-72-30-31-73-62-53(66)40-21-16-17-22-41(40)54(62)67/h13-17,19-22,24,32,35-38,42-44,46-49H,12,18,23,25-31,33-34H2,1-11H3,(H,57,64)(H,58,65)/t37-,38+,42-,43-,44+,46-,47?,48?,49+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 1048.36 g/mol, XLogP of 5.82, 31 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 129153302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).