tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C78H138N6O16Si5 — CID 59111842

About tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 59111842) has the molecular formula C78H138N6O16Si5 and a molecular weight of 1556.42 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 59111842
• Molecular Formula: C78H138N6O16Si5
• Molecular Weight: 1556.42 g/mol
• Exact Mass: 1554.90
• IUPAC Name: tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C78H138N6O16Si5/c1-50(2)59(81-69(90)93-49-54-39-37-36-38-40-54)66(87)82-48-56(98-103(30,31)76(17,18)19)46-57(82)64(85)80-61(58(99-104(32,33)77(20,21)22)45-53-41-43-55(44-42-53)97-102(28,29)75(14,15)16)65(86)79-60(52(4)96-101(26,27)74(11,12)13)67(88)83-47-51(3)63(100-105(34,35)78(23,24)25)62(83)68(89)84(70(91)94-72(5,6)7)71(92)95-73(8,9)10/h36-44,50-52,56-63H,45-49H2,1-35H3,(H,79,86)(H,80,85)(H,81,90)/t51-,52?,56+,57-,58+,59-,60-,61-,62-,63-/m0/s1
• InChIKey: WEEXREHPBAYQPK-QGEUESHUSA-N
• XLogP: 16.26
• TPSA: 256.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1556.42
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 59111842) is tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is WEEXREHPBAYQPK-QGEUESHUSA-N. The full InChI is InChI=1S/C78H138N6O16Si5/c1-50(2)59(81-69(90)93-49-54-39-37-36-38-40-54)66(87)82-48-56(98-103(30,31)76(17,18)19)46-57(82)64(85)80-61(58(99-104(32,33)77(20,21)22)45-53-41-43-55(44-42-53)97-102(28,29)75(14,15)16)65(86)79-60(52(4)96-101(26,27)74(11,12)13)67(88)83-47-51(3)63(100-105(34,35)78(23,24)25)62(83)68(89)84(70(91)94-72(5,6)7)71(92)95-73(8,9)10/h36-44,50-52,56-63H,45-49H2,1-35H3,(H,79,86)(H,80,85)(H,81,90)/t51-,52?,56+,57-,58+,59-,60-,61-,62-,63-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 1556.42 g/mol, XLogP of 16.26, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 59111842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).