bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate

C132H184F2N10O44S2 — CID 161209926

About bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate

bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate (PubChem CID 161209926) has the molecular formula C132H184F2N10O44S2 and a molecular weight of 2717.08 g/mol. Its IUPAC name is bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate.

Molecular Properties

• Compound Name: bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate
• PubChem CID: 161209926
• Molecular Formula: C132H184F2N10O44S2
• Molecular Weight: 2717.08 g/mol
• Exact Mass: 2715.19
• IUPAC Name: bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate
• SMILES: CCOCCOCCOC(=O)CC[C@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)OCCOCCOCC)CC(=O)[C@@H](CC(=O)OCCOCCOCC)NS(=O)(=O)c1ccc(OC)cc1)Cc1cccc(F)c1)C(N)=O.CCOCCOCCOCCOC(=O)CC[C@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)OCCOCCOCC)CC(=O)[C@@H](CC(=O)OCCOCCOCCOCC)NS(=O)(=O)c1ccc(OC)cc1)Cc1cccc(F)c1)C(N)=O
• InChI: InChI=1S/C68H96FN5O23S.C64H88FN5O21S/c1-5-87-23-26-90-29-31-93-34-37-95-63(78)21-15-49(66(70)81)43-61(76)59(42-52-46-71-58-14-9-8-13-57(52)58)73-68(83)51(39-48-11-10-12-53(69)40-48)41-54(75)47-72-67(82)50(16-22-64(79)96-36-33-92-28-25-89-7-3)44-62(77)60(74-98(84,85)56-19-17-55(86-4)18-20-56)45-65(80)97-38-35-94-32-30-91-27-24-88-6-2;1-5-83-23-26-86-29-32-89-59(74)21-15-45(62(66)77)39-57(72)55(38-48-42-67-54-14-9-8-13-53(48)54)69-64(79)47(35-44-11-10-12-49(65)36-44)37-50(71)43-68-63(78)46(16-22-60(75)90-33-30-87-27-24-84-6-2)40-58(73)56(41-61(76)91-34-31-88-28-25-85-7-3)70-92(80,81)52-19-17-51(82-4)18-20-52/h8-14,17-20,40,46,49-51,59-60,71,74H,5-7,15-16,21-39,41-45,47H2,1-4H3,(H2,70,81)(H,72,82)(H,73,83);8-14,17-20,36,42,45-47,55-56,67,70H,5-7,15-16,21-35,37-41,43H2,1-4H3,(H2,66,77)(H,68,78)(H,69,79)/t49-,50-,51-,59+,60-;45-,46-,47-,55+,56-/m11/s1
• InChIKey: UWCHAPGRGCTMEY-BYKCDWEMSA-N
• XLogP: 8.03
• TPSA: 734.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 44
• Rotatable Bonds: 108
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2717.08
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate?

The IUPAC name of bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate (CID 161209926) is bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate.

What is the SMILES notation for bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate?

The canonical SMILES for bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate is CCOCCOCCOC(=O)CC[C@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)OCCOCCOCC)CC(=O)[C@@H](CC(=O)OCCOCCOCC)NS(=O)(=O)c1ccc(OC)cc1)Cc1cccc(F)c1)C(N)=O.CCOCCOCCOCCOC(=O)CC[C@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)OCCOCCOCC)CC(=O)[C@@H](CC(=O)OCCOCCOCCOCC)NS(=O)(=O)c1ccc(OC)cc1)Cc1cccc(F)c1)C(N)=O.

What is the InChIKey of bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate?

The InChIKey is UWCHAPGRGCTMEY-BYKCDWEMSA-N. The full InChI is InChI=1S/C68H96FN5O23S.C64H88FN5O21S/c1-5-87-23-26-90-29-31-93-34-37-95-63(78)21-15-49(66(70)81)43-61(76)59(42-52-46-71-58-14-9-8-13-57(52)58)73-68(83)51(39-48-11-10-12-53(69)40-48)41-54(75)47-72-67(82)50(16-22-64(79)96-36-33-92-28-25-89-7-3)44-62(77)60(74-98(84,85)56-19-17-55(86-4)18-20-56)45-65(80)97-38-35-94-32-30-91-27-24-88-6-2;1-5-83-23-26-86-29-32-89-59(74)21-15-45(62(66)77)39-57(72)55(38-48-42-67-54-14-9-8-13-53(48)54)69-64(79)47(35-44-11-10-12-49(65)36-44)37-50(71)43-68-63(78)46(16-22-60(75)90-33-30-87-27-24-84-6-2)40-58(73)56(41-61(76)91-34-31-88-28-25-85-7-3)70-92(80,81)52-19-17-51(82-4)18-20-52/h8-14,17-20,40,46,49-51,59-60,71,74H,5-7,15-16,21-39,41-45,47H2,1-4H3,(H2,70,81)(H,72,82)(H,73,83);8-14,17-20,36,42,45-47,55-56,67,70H,5-7,15-16,21-35,37-41,43H2,1-4H3,(H2,66,77)(H,68,78)(H,69,79)/t49-,50-,51-,59+,60-;45-,46-,47-,55+,56-/m11/s1.

What are the key properties of bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate?

bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate has a molecular weight of 2717.08 g/mol, XLogP of 8.03, 108 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-(2-ethoxyethoxy)ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate;1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 9-O-[2-(2-ethoxyethoxy)ethyl] (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-carbamoyl-8-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(1H-indol-3-yl)-3,8-dioxooctan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioate is sourced from PubChem (CID 161209926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).