2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid

C90H115N8O28P — CID 155433614

About 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid

2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid (PubChem CID 155433614) has the molecular formula C90H115N8O28P and a molecular weight of 1787.91 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid
• PubChem CID: 155433614
• Molecular Formula: C90H115N8O28P
• Molecular Weight: 1787.91 g/mol
• Exact Mass: 1786.76
• IUPAC Name: 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid
• SMILES: COc1ccc(C(OC[C@@H]2O[C@@H](OCCCNC(=O)CNC(=O)OCC(COP(OCCC#N)N(C(C)C)C(C)C)OC(=O)NCC(=O)NCCCO[C@@H]3O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3CC(N)=O)[C@H](CC(N)=O)[C@H](OC(C)=O)[C@H]2CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C90H115N8O28P/c1-56(2)98(57(3)4)127(119-46-18-41-91)120-53-71(124-88(109)97-51-80(105)95-43-20-45-115-86-74(48-78(93)103)83(122-59(6)100)84(123-60(7)101)76(126-86)55-118-90(62-23-16-13-17-24-62,65-29-37-69(112-10)38-30-65)66-31-39-70(113-11)40-32-66)52-116-87(108)96-50-79(104)94-42-19-44-114-85-73(47-77(92)102)82(121-58(5)99)72(49-81(106)107)75(125-85)54-117-89(61-21-14-12-15-22-61,63-25-33-67(110-8)34-26-63)64-27-35-68(111-9)36-28-64/h12-17,21-40,56-57,71-76,82-86H,18-20,42-55H2,1-11H3,(H2,92,102)(H2,93,103)(H,94,104)(H,95,105)(H,96,108)(H,97,109)(H,106,107)/t71?,72-,73+,74+,75-,76+,82+,83+,84-,85+,86+,127?/m0/s1
• InChIKey: QQDSLRHQSHDLIG-CRYAFPFRSA-N
• XLogP: 8.52
• TPSA: 475.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 51
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1787.91
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid?

The IUPAC name of 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid (CID 155433614) is 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid.

What is the SMILES notation for 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid?

The canonical SMILES for 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid is COc1ccc(C(OC[C@@H]2O[C@@H](OCCCNC(=O)CNC(=O)OCC(COP(OCCC#N)N(C(C)C)C(C)C)OC(=O)NCC(=O)NCCCO[C@@H]3O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3CC(N)=O)[C@H](CC(N)=O)[C@H](OC(C)=O)[C@H]2CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid?

The InChIKey is QQDSLRHQSHDLIG-CRYAFPFRSA-N. The full InChI is InChI=1S/C90H115N8O28P/c1-56(2)98(57(3)4)127(119-46-18-41-91)120-53-71(124-88(109)97-51-80(105)95-43-20-45-115-86-74(48-78(93)103)83(122-59(6)100)84(123-60(7)101)76(126-86)55-118-90(62-23-16-13-17-24-62,65-29-37-69(112-10)38-30-65)66-31-39-70(113-11)40-32-66)52-116-87(108)96-50-79(104)94-42-19-44-114-85-73(47-77(92)102)82(121-58(5)99)72(49-81(106)107)75(125-85)54-117-89(61-21-14-12-15-22-61,63-25-33-67(110-8)34-26-63)64-27-35-68(111-9)36-28-64/h12-17,21-40,56-57,71-76,82-86H,18-20,42-55H2,1-11H3,(H2,92,102)(H2,93,103)(H,94,104)(H,95,105)(H,96,108)(H,97,109)(H,106,107)/t71?,72-,73+,74+,75-,76+,82+,83+,84-,85+,86+,127?/m0/s1.

What are the key properties of 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid?

2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid has a molecular weight of 1787.91 g/mol, XLogP of 8.52, 51 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid is sourced from PubChem (CID 155433614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).