[4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate

C46H62N4O15Si — CID 24750225

About [4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate

[4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 24750225) has the molecular formula C46H62N4O15Si and a molecular weight of 939.10 g/mol. Its IUPAC name is [4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 24750225
• Molecular Formula: C46H62N4O15Si
• Molecular Weight: 939.10 g/mol
• Exact Mass: 938.40
• IUPAC Name: [4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OC(=O)C(C)(C)C)cc1)[C@@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C46H62N4O15Si/c1-26(37(65-66(11,12)46(7,8)9)30-18-20-31(21-19-30)63-42(56)45(4,5)6)35(49-44(58)60-25-29-16-14-13-15-17-29)39(54)48-36(41(55)59-10)32-24-33(61-27(2)51)38(62-28(3)52)40(64-32)50-23-22-34(53)47-43(50)57/h13-23,26,32-33,35-38,40H,24-25H2,1-12H3,(H,48,54)(H,49,58)(H,47,53,57)/t26-,32-,33+,35-,36-,37-,38+,40+/m0/s1
• InChIKey: ZWTPDDHEFUMBPD-PJPYTHPCSA-N
• XLogP: 4.99
• TPSA: 245.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.10
LogP ≤ 5	4.99
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate (CID 24750225) is [4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(OC(=O)C(C)(C)C)cc1)[C@@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of [4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is ZWTPDDHEFUMBPD-PJPYTHPCSA-N. The full InChI is InChI=1S/C46H62N4O15Si/c1-26(37(65-66(11,12)46(7,8)9)30-18-20-31(21-19-30)63-42(56)45(4,5)6)35(49-44(58)60-25-29-16-14-13-15-17-29)39(54)48-36(41(55)59-10)32-24-33(61-27(2)51)38(62-28(3)52)40(64-32)50-23-22-34(53)47-43(50)57/h13-23,26,32-33,35-38,40H,24-25H2,1-12H3,(H,48,54)(H,49,58)(H,47,53,57)/t26-,32-,33+,35-,36-,37-,38+,40+/m0/s1.

What are the key properties of [4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate?

[4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 939.10 g/mol, XLogP of 4.99, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[(1S)-1-[(2S,4R,5R,6R)-4,5-diacetyloxy-6-(2,4-dioxopyrimidin-1-yl)oxan-2-yl]-2-methoxy-2-oxoethyl]amino]-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 24750225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).