tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate

C51H85N7O9S — CID 144736605

About tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate (PubChem CID 144736605) has the molecular formula C51H85N7O9S and a molecular weight of 972.35 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate
• PubChem CID: 144736605
• Molecular Formula: C51H85N7O9S
• Molecular Weight: 972.35 g/mol
• Exact Mass: 971.61
• IUPAC Name: tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate
• SMILES: CC[C@H](C)C(C(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@H](C(C)C)N(C)CCOCCN(C)C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C51H85N7O9S/c1-16-35(6)44(57(13)49(62)42(33(2)3)54-47(61)43(34(4)5)55(11)26-28-66-29-27-56(12)50(63)67-51(8,9)10)40(64-14)32-41(59)58-25-20-23-39(58)45(65-15)36(7)46(60)53-38(48-52-24-30-68-48)31-37-21-18-17-19-22-37/h17-19,21-22,24,30,33-36,38-40,42-45H,16,20,23,25-29,31-32H2,1-15H3,(H,53,60)(H,54,61)/t35-,36+,38-,39-,40?,42-,43-,44?,45+/m0/s1
• InChIKey: OARMDXIVMBQOGJ-PKYMUUSHSA-N
• XLogP: 6.44
• TPSA: 172.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.35
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate (CID 144736605) is tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate is CC[C@H](C)C(C(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@H](C(C)C)N(C)CCOCCN(C)C(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate?

The InChIKey is OARMDXIVMBQOGJ-PKYMUUSHSA-N. The full InChI is InChI=1S/C51H85N7O9S/c1-16-35(6)44(57(13)49(62)42(33(2)3)54-47(61)43(34(4)5)55(11)26-28-66-29-27-56(12)50(63)67-51(8,9)10)40(64-14)32-41(59)58-25-20-23-39(58)45(65-15)36(7)46(60)53-38(48-52-24-30-68-48)31-37-21-18-17-19-22-37/h17-19,21-22,24,30,33-36,38-40,42-45H,16,20,23,25-29,31-32H2,1-15H3,(H,53,60)(H,54,61)/t35-,36+,38-,39-,40?,42-,43-,44?,45+/m0/s1.

What are the key properties of tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate has a molecular weight of 972.35 g/mol, XLogP of 6.44, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 144736605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).