[(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C71H119N5O15Si2 — CID 11094463

About [(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

[(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 11094463) has the molecular formula C71H119N5O15Si2 and a molecular weight of 1338.92 g/mol. Its IUPAC name is [(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 11094463
• Molecular Formula: C71H119N5O15Si2
• Molecular Weight: 1338.92 g/mol
• Exact Mass: 1337.82
• IUPAC Name: [(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](CC(=O)O[C@@H](C(C)C)[C@@H](OCOC)[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C71H119N5O15Si2/c1-24-49(12)60(58(91-93(46(6)7,47(8)9)48(10)11)39-59(77)89-62(45(4)5)63(86-43-84-21)50(13)41-87-92(22,23)71(18,19)20)73-64(78)61(74-69(83)90-70(15,16)17)51(14)88-67(81)57-38-53-33-28-29-34-54(53)40-76(57)66(80)56-35-30-36-75(56)65(79)55(37-44(2)3)72-68(82)85-42-52-31-26-25-27-32-52/h25-29,31-34,44-51,55-58,60-63H,24,30,35-43H2,1-23H3,(H,72,82)(H,73,78)(H,74,83)/t49-,50+,51+,55-,56-,57-,58-,60+,61-,62-,63-/m0/s1
• InChIKey: PQHFUVQNYIZKSM-JUWITPLYSA-N
• XLogP: 12.79
• TPSA: 235.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.92
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of [(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 11094463) is [(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for [(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for [(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](CC(=O)O[C@@H](C(C)C)[C@@H](OCOC)[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of [(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is PQHFUVQNYIZKSM-JUWITPLYSA-N. The full InChI is InChI=1S/C71H119N5O15Si2/c1-24-49(12)60(58(91-93(46(6)7,47(8)9)48(10)11)39-59(77)89-62(45(4)5)63(86-43-84-21)50(13)41-87-92(22,23)71(18,19)20)73-64(78)61(74-69(83)90-70(15,16)17)51(14)88-67(81)57-38-53-33-28-29-34-54(53)40-76(57)66(80)56-35-30-36-75(56)65(79)55(37-44(2)3)72-68(82)85-42-52-31-26-25-27-32-52/h25-29,31-34,44-51,55-58,60-63H,24,30,35-43H2,1-23H3,(H,72,82)(H,73,78)(H,74,83)/t49-,50+,51+,55-,56-,57-,58-,60+,61-,62-,63-/m0/s1.

What are the key properties of [(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

[(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 1338.92 g/mol, XLogP of 12.79, 33 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-4-[[(3S,4R,5S)-1-[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl]oxy-5-methyl-1-oxo-3-tri(propan-2-yl)silyloxyheptan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 11094463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).