Tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate

C₅₀H₈₃N₇O₉S — CID 146360445

About Tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate

Tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate (PubChem CID 146360445) has the molecular formula C₅₀H₈₃N₇O₉S and a molecular weight of 958.32 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate
• PubChem CID: 146360445
• Molecular Formula: C₅₀H₈₃N₇O₉S
• Molecular Weight: 958.32 g/mol
• Exact Mass: 957.60
• IUPAC Name: tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[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)CCOCCNC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C50H83N7O9S/c1-15-34(6)43(56(12)48(61)41(32(2)3)54-46(60)42(33(4)5)55(11)26-28-65-27-23-52-49(62)66-50(8,9)10)39(63-13)31-40(58)57-25-19-22-38(57)44(64-14)35(7)45(59)53-37(47-51-24-29-67-47)30-36-20-17-16-18-21-36/h16-18,20-21,24,29,32-35,37-39,41-44H,15,19,22-23,25-28,30-31H2,1-14H3,(H,52,62)(H,53,59)(H,54,60)/t34-,35+,37-,38?,39+,41-,42-,43-,44+/m0/s1
• InChIKey: HBLSYLRHFPYSAQ-WHKNVNMASA-N
• XLogP: 6.10
• TPSA: 180.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.32
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
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-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate?

The IUPAC name of Tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate (CID 146360445) is tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate.

What is the SMILES notation for Tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate?

The canonical SMILES for Tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[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)CCOCCNC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of Tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate?

The InChIKey is HBLSYLRHFPYSAQ-WHKNVNMASA-N. The full InChI is InChI=1S/C50H83N7O9S/c1-15-34(6)43(56(12)48(61)41(32(2)3)54-46(60)42(33(4)5)55(11)26-28-65-27-23-52-49(62)66-50(8,9)10)39(63-13)31-40(58)57-25-19-22-38(57)44(64-14)35(7)45(59)53-37(47-51-24-29-67-47)30-36-20-17-16-18-21-36/h16-18,20-21,24,29,32-35,37-39,41-44H,15,19,22-23,25-28,30-31H2,1-14H3,(H,52,62)(H,53,59)(H,54,60)/t34-,35+,37-,38?,39+,41-,42-,43-,44+/m0/s1.

What are the key properties of Tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate?

Tert-butyl N-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate has a molecular weight of 958.32 g/mol, XLogP of 6.10, 27 rotatable bonds, 3 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-[[(3R,4S,5S)-3-methoxy-1-[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]carbamate is sourced from PubChem (CID 146360445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146360445 — identifiers, structure, computed properties (public domain)

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