tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate

C64H97N5O12Si2 — CID 91174393

About tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate

tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate (PubChem CID 91174393) has the molecular formula C64H97N5O12Si2 and a molecular weight of 1184.67 g/mol. Its IUPAC name is tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate
• PubChem CID: 91174393
• Molecular Formula: C64H97N5O12Si2
• Molecular Weight: 1184.67 g/mol
• Exact Mass: 1183.67
• IUPAC Name: tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate
• SMILES: COC(=O)NCCCCCCC(CCCC(=O)NCCCN[C@H](C(=O)OC(C)(C)C)C(O)[C@H]1O[C@@H](n2ccc(=O)n(Cc3ccc(OC)cc3)c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C64H97N5O12Si2/c1-62(2,3)79-59(73)53(66-40-25-39-65-50(70)32-24-27-44(26-18-16-17-23-38-67-60(74)77-11)52-48-30-21-19-28-46(48)47-29-20-22-31-49(47)52)54(72)55-56(80-82(12,13)63(4,5)6)57(81-83(14,15)64(7,8)9)58(78-55)68-41-37-51(71)69(61(68)75)42-43-33-35-45(76-10)36-34-43/h19-22,28-31,33-37,41,44,52-58,66,72H,16-18,23-27,32,38-40,42H2,1-15H3,(H,65,70)(H,67,74)/t44?,53-,54?,55+,56+,57+,58+/m0/s1
• InChIKey: KVTIBFITASJQBF-HOXDXUIISA-N
• XLogP: 10.82
• TPSA: 206.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.67
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate?

The IUPAC name of tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate (CID 91174393) is tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate.

What is the SMILES notation for tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate?

The canonical SMILES for tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate is COC(=O)NCCCCCCC(CCCC(=O)NCCCN[C@H](C(=O)OC(C)(C)C)C(O)[C@H]1O[C@@H](n2ccc(=O)n(Cc3ccc(OC)cc3)c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)C1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate?

The InChIKey is KVTIBFITASJQBF-HOXDXUIISA-N. The full InChI is InChI=1S/C64H97N5O12Si2/c1-62(2,3)79-59(73)53(66-40-25-39-65-50(70)32-24-27-44(26-18-16-17-23-38-67-60(74)77-11)52-48-30-21-19-28-46(48)47-29-20-22-31-49(47)52)54(72)55-56(80-82(12,13)63(4,5)6)57(81-83(14,15)64(7,8)9)58(78-55)68-41-37-51(71)69(61(68)75)42-43-33-35-45(76-10)36-34-43/h19-22,28-31,33-37,41,44,52-58,66,72H,16-18,23-27,32,38-40,42H2,1-15H3,(H,65,70)(H,67,74)/t44?,53-,54?,55+,56+,57+,58+/m0/s1.

What are the key properties of tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate?

tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate has a molecular weight of 1184.67 g/mol, XLogP of 10.82, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate is sourced from PubChem (CID 91174393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).