tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate

C47H81N5O12Si2 — CID 10123993

About tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate

tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate (PubChem CID 10123993) has the molecular formula C47H81N5O12Si2 and a molecular weight of 964.36 g/mol. Its IUPAC name is tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate
• PubChem CID: 10123993
• Molecular Formula: C47H81N5O12Si2
• Molecular Weight: 964.36 g/mol
• Exact Mass: 963.54
• IUPAC Name: tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate
• SMILES: COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@@H](N)CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1
• InChI: InChI=1S/C47H81N5O12Si2/c1-44(2,3)61-34(54)24-23-32(48)40(56)50-27-18-26-49-35(42(57)62-45(4,5)6)36(55)37-38(63-65(14,15)46(7,8)9)39(64-66(16,17)47(10,11)12)41(60-37)51-28-25-33(53)52(43(51)58)29-30-19-21-31(59-13)22-20-30/h19-22,25,28,32,35-39,41,49,55H,18,23-24,26-27,29,48H2,1-17H3,(H,50,56)/t32-,35-,36+,37?,38+,39+,41+/m0/s1
• InChIKey: RJVNIUWYTFHOAQ-KZJPUETQSA-N
• XLogP: 5.36
• TPSA: 220.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.36
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate (CID 10123993) is tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate is COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@@H](N)CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1.

What is the InChIKey of tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate?

The InChIKey is RJVNIUWYTFHOAQ-KZJPUETQSA-N. The full InChI is InChI=1S/C47H81N5O12Si2/c1-44(2,3)61-34(54)24-23-32(48)40(56)50-27-18-26-49-35(42(57)62-45(4,5)6)36(55)37-38(63-65(14,15)46(7,8)9)39(64-66(16,17)47(10,11)12)41(60-37)51-28-25-33(53)52(43(51)58)29-30-19-21-31(59-13)22-20-30/h19-22,25,28,32,35-39,41,49,55H,18,23-24,26-27,29,48H2,1-17H3,(H,50,56)/t32-,35-,36+,37?,38+,39+,41+/m0/s1.

What are the key properties of tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate?

tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate has a molecular weight of 964.36 g/mol, XLogP of 5.36, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate is sourced from PubChem (CID 10123993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).