[1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate

C103H126N15O35P3 — CID 159489832

About [1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate

[1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate (PubChem CID 159489832) has the molecular formula C103H126N15O35P3 and a molecular weight of 2227.13 g/mol. Its IUPAC name is [1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate.

Molecular Properties

• Compound Name: [1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate
• PubChem CID: 159489832
• Molecular Formula: C103H126N15O35P3
• Molecular Weight: 2227.13 g/mol
• Exact Mass: 2225.78
• IUPAC Name: [1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate
• SMILES: CC(C)OP(=O)(O)OCCCOP(=O)(O)OC(COCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCNC(=O)COc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)-c2ccccc21)COP(=O)(O)OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(ncn2CCOCCOCCOCCNC(=O)COc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)-c2ccccc21
• InChI: InChI=1S/C103H126N15O35P3/c1-68(2)152-155(135,136)149-47-18-48-150-156(137,138)153-71(63-145-45-17-40-105-85(120)36-38-91(126)115-62-70-20-6-8-22-73(70)97-95(75-24-10-12-28-79(75)115)111-112-116(97)44-52-142-56-60-144-58-54-140-50-42-107-89(124)66-147-83-30-16-26-77-93(83)103(132)118(101(77)130)81-32-34-87(122)110-99(81)128)64-151-154(133,134)148-46-14-4-3-13-39-104-84(119)35-37-90(125)114-61-69-19-5-7-21-72(69)96-94(74-23-9-11-27-78(74)114)108-67-113(96)43-51-141-55-59-143-57-53-139-49-41-106-88(123)65-146-82-29-15-25-76-92(82)102(131)117(100(76)129)80-31-33-86(121)109-98(80)127/h5-12,15-16,19-30,67-68,71,80-81H,3-4,13-14,17-18,31-66H2,1-2H3,(H,104,119)(H,105,120)(H,106,123)(H,107,124)(H,133,134)(H,135,136)(H,137,138)(H,109,121,127)(H,110,122,128)/t71?,80-,81+/m1/s1
• InChIKey: LYAVVOCMQRXZHH-KYJWBORKSA-N
• XLogP: 7.16
• TPSA: 623.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 65
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2227.13
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate?

The IUPAC name of [1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate (CID 159489832) is [1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate.

What is the SMILES notation for [1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate?

The canonical SMILES for [1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate is CC(C)OP(=O)(O)OCCCOP(=O)(O)OC(COCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCNC(=O)COc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)-c2ccccc21)COP(=O)(O)OCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2c(ncn2CCOCCOCCOCCNC(=O)COc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)-c2ccccc21.

What is the InChIKey of [1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate?

The InChIKey is LYAVVOCMQRXZHH-KYJWBORKSA-N. The full InChI is InChI=1S/C103H126N15O35P3/c1-68(2)152-155(135,136)149-47-18-48-150-156(137,138)153-71(63-145-45-17-40-105-85(120)36-38-91(126)115-62-70-20-6-8-22-73(70)97-95(75-24-10-12-28-79(75)115)111-112-116(97)44-52-142-56-60-144-58-54-140-50-42-107-89(124)66-147-83-30-16-26-77-93(83)103(132)118(101(77)130)81-32-34-87(122)110-99(81)128)64-151-154(133,134)148-46-14-4-3-13-39-104-84(119)35-37-90(125)114-61-69-19-5-7-21-72(69)96-94(74-23-9-11-27-78(74)114)108-67-113(96)43-51-141-55-59-143-57-53-139-49-41-106-88(123)65-146-82-29-15-25-76-92(82)102(131)117(100(76)129)80-31-33-86(121)109-98(80)127/h5-12,15-16,19-30,67-68,71,80-81H,3-4,13-14,17-18,31-66H2,1-2H3,(H,104,119)(H,105,120)(H,106,123)(H,107,124)(H,133,134)(H,135,136)(H,137,138)(H,109,121,127)(H,110,122,128)/t71?,80-,81+/m1/s1.

What are the key properties of [1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate?

[1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate has a molecular weight of 2227.13 g/mol, XLogP of 7.16, 65 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]propoxy]-3-[6-[[4-[3-[2-[2-[2-[2-[[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,5,13-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]hexoxy-hydroxyphosphoryl]oxypropan-2-yl] 3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl hydrogen phosphate is sourced from PubChem (CID 159489832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).