2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate

C94H149N11O18Si — CID 162153494

About 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate

2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate (PubChem CID 162153494) has the molecular formula C94H149N11O18Si and a molecular weight of 1749.37 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate.

Molecular Properties

• Compound Name: 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate
• PubChem CID: 162153494
• Molecular Formula: C94H149N11O18Si
• Molecular Weight: 1749.37 g/mol
• Exact Mass: 1748.09
• IUPAC Name: 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate
• SMILES: C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)OCCN(C)C(C)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]([C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C)C(=O)[C@@H](C)N(C)C(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C94H149N11O18Si/c1-31-33-43-63(13)82(123-69(19)107)81(85(111)97-74(32-2)92(118)120-51-50-98(23)68(18)106)105(30)91(117)79(62(11)12)103(28)90(116)77(54-60(7)8)102(27)89(115)76(53-59(5)6)101(26)86(112)66(16)96-83(109)65(15)95-84(110)75(52-58(3)4)100(25)88(114)73(61(9)10)55-78(108)80(104(29)87(113)67(17)99(24)93(119)121-57-70-44-37-34-38-45-70)64(14)56-122-124(94(20,21)22,71-46-39-35-40-47-71)72-48-41-36-42-49-72/h31,33-42,44-49,58-67,73-77,79-82H,32,43,50-57H2,1-30H3,(H,95,110)(H,96,109)(H,97,111)/b33-31+/t63-,64+,65+,66-,67-,73+,74+,75+,76+,77+,79+,80+,81+,82-/m1/s1
• InChIKey: ZLNGGABYDKSUJO-BPSYYDMBSA-N
• XLogP: 9.30
• TPSA: 337.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 48
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1749.37
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate?

The IUPAC name of 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate (CID 162153494) is 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate.

What is the SMILES notation for 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate?

The canonical SMILES for 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate is C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)OCCN(C)C(C)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]([C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C)C(=O)[C@@H](C)N(C)C(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate?

The InChIKey is ZLNGGABYDKSUJO-BPSYYDMBSA-N. The full InChI is InChI=1S/C94H149N11O18Si/c1-31-33-43-63(13)82(123-69(19)107)81(85(111)97-74(32-2)92(118)120-51-50-98(23)68(18)106)105(30)91(117)79(62(11)12)103(28)90(116)77(54-60(7)8)102(27)89(115)76(53-59(5)6)101(26)86(112)66(16)96-83(109)65(15)95-84(110)75(52-58(3)4)100(25)88(114)73(61(9)10)55-78(108)80(104(29)87(113)67(17)99(24)93(119)121-57-70-44-37-34-38-45-70)64(14)56-122-124(94(20,21)22,71-46-39-35-40-47-71)72-48-41-36-42-49-72/h31,33-42,44-49,58-67,73-77,79-82H,32,43,50-57H2,1-30H3,(H,95,110)(H,96,109)(H,97,111)/b33-31+/t63-,64+,65+,66-,67-,73+,74+,75+,76+,77+,79+,80+,81+,82-/m1/s1.

What are the key properties of 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate?

2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate has a molecular weight of 1749.37 g/mol, XLogP of 9.30, 48 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-[methyl-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate is sourced from PubChem (CID 162153494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).