[(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate

C87H128ClNO17Si4 — CID 11491879

About [(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate

[(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 11491879) has the molecular formula C87H128ClNO17Si4 and a molecular weight of 1607.77 g/mol. Its IUPAC name is [(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
• PubChem CID: 11491879
• Molecular Formula: C87H128ClNO17Si4
• Molecular Weight: 1607.77 g/mol
• Exact Mass: 1605.79
• IUPAC Name: [(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
• SMILES: CC[Si](CC)(CC)O[C@]1([C@@H](C#C[Si](C)(C)C)Oc2c(Cl)cc([C@H](CCOC(=O)C(C)(C)C)NC(=O)OC(C)(C)C)cc2OCOC)C[C@H](OCOC)C=C1C#C[C@@](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1
• InChI: InChI=1S/C87H128ClNO17Si4/c1-28-110(29-2,30-3)106-86(76(50-53-107(21,22)23)103-78-73(88)54-64(55-75(78)100-62-93-17)74(89-80(91)104-82(7,8)9)49-52-97-79(90)81(4,5)6)57-72(99-61-92-16)56-68(86)48-51-85(105-109(26,27)84(13,14)15,77(59-102-108(24,25)83(10,11)12)98-58-63-36-42-69(94-18)43-37-63)60-101-87(65-34-32-31-33-35-65,66-38-44-70(95-19)45-39-66)67-40-46-71(96-20)47-41-67/h31-47,54-56,72,74,76-77H,28-30,49,52,57-62H2,1-27H3,(H,89,91)/t72-,74+,76-,77+,85+,86-/m1/s1
• InChIKey: AOEYHKBHAPNYOW-WSVANWSGSA-N
• XLogP: 19.98
• TPSA: 184.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.77
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate?

The IUPAC name of [(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate (CID 11491879) is [(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate is CC[Si](CC)(CC)O[C@]1([C@@H](C#C[Si](C)(C)C)Oc2c(Cl)cc([C@H](CCOC(=O)C(C)(C)C)NC(=O)OC(C)(C)C)cc2OCOC)C[C@H](OCOC)C=C1C#C[C@@](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1.

What is the InChIKey of [(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate?

The InChIKey is AOEYHKBHAPNYOW-WSVANWSGSA-N. The full InChI is InChI=1S/C87H128ClNO17Si4/c1-28-110(29-2,30-3)106-86(76(50-53-107(21,22)23)103-78-73(88)54-64(55-75(78)100-62-93-17)74(89-80(91)104-82(7,8)9)49-52-97-79(90)81(4,5)6)57-72(99-61-92-16)56-68(86)48-51-85(105-109(26,27)84(13,14)15,77(59-102-108(24,25)83(10,11)12)98-58-63-36-42-69(94-18)43-37-63)60-101-87(65-34-32-31-33-35-65,66-38-44-70(95-19)45-39-66)67-40-46-71(96-20)47-41-67/h31-47,54-56,72,74,76-77H,28-30,49,52,57-62H2,1-27H3,(H,89,91)/t72-,74+,76-,77+,85+,86-/m1/s1.

What are the key properties of [(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate?

[(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 1607.77 g/mol, XLogP of 19.98, 37 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11491879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).