(2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide

C122H194N16O27S2 — CID 155196772

About (2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide

(2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide (PubChem CID 155196772) has the molecular formula C122H194N16O27S2 and a molecular weight of 2381.11 g/mol. Its IUPAC name is (2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
• PubChem CID: 155196772
• Molecular Formula: C122H194N16O27S2
• Molecular Weight: 2381.11 g/mol
• Exact Mass: 2379.37
• IUPAC Name: (2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCOCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCN(C)[C@H](C(=O)N[C@H](C(=O)N(C)C([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)C(C)C)C(C)C)C(=O)NCCOCCON1C(=O)c2ccccc2C1=O)C(C)C
• InChI: InChI=1S/C122H194N16O27S2/c1-23-85(11)108(98(152-19)79-102(141)136-52-35-44-96(136)110(154-21)87(13)112(143)128-94(117-125-50-75-166-117)77-89-37-27-25-28-38-89)134(17)121(150)104(81(3)4)130-115(146)106(83(7)8)132(15)54-59-159-63-67-163-71-69-161-65-61-156-56-46-100(139)123-48-34-33-43-93(114(145)124-49-58-158-73-74-165-138-119(148)91-41-31-32-42-92(91)120(138)149)127-101(140)47-57-157-62-66-162-70-72-164-68-64-160-60-55-133(16)107(84(9)10)116(147)131-105(82(5)6)122(151)135(18)109(86(12)24-2)99(153-20)80-103(142)137-53-36-45-97(137)111(155-22)88(14)113(144)129-95(118-126-51-76-167-118)78-90-39-29-26-30-40-90/h25-32,37-42,50-51,75-76,81-88,93-99,104-111H,23-24,33-36,43-49,52-74,77-80H2,1-22H3,(H,123,139)(H,124,145)(H,127,140)(H,128,143)(H,129,144)(H,130,146)(H,131,147)/t85-,86-,87+,88+,93-,94-,95-,96-,97-,98+,99+,104-,105-,106-,107?,108?,109?,110+,111+/m0/s1
• InChIKey: ULZYKCGETTVNOP-SPEHEAEVSA-N
• XLogP: 10.18
• TPSA: 483.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 86
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2381.11
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide?

The IUPAC name of (2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide (CID 155196772) is (2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide.

What is the SMILES notation for (2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide?

The canonical SMILES for (2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCOCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCN(C)[C@H](C(=O)N[C@H](C(=O)N(C)C([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)C(C)C)C(C)C)C(=O)NCCOCCON1C(=O)c2ccccc2C1=O)C(C)C.

What is the InChIKey of (2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide?

The InChIKey is ULZYKCGETTVNOP-SPEHEAEVSA-N. The full InChI is InChI=1S/C122H194N16O27S2/c1-23-85(11)108(98(152-19)79-102(141)136-52-35-44-96(136)110(154-21)87(13)112(143)128-94(117-125-50-75-166-117)77-89-37-27-25-28-38-89)134(17)121(150)104(81(3)4)130-115(146)106(83(7)8)132(15)54-59-159-63-67-163-71-69-161-65-61-156-56-46-100(139)123-48-34-33-43-93(114(145)124-49-58-158-73-74-165-138-119(148)91-41-31-32-42-92(91)120(138)149)127-101(140)47-57-157-62-66-162-70-72-164-68-64-160-60-55-133(16)107(84(9)10)116(147)131-105(82(5)6)122(151)135(18)109(86(12)24-2)99(153-20)80-103(142)137-53-36-45-97(137)111(155-22)88(14)113(144)129-95(118-126-51-76-167-118)78-90-39-29-26-30-40-90/h25-32,37-42,50-51,75-76,81-88,93-99,104-111H,23-24,33-36,43-49,52-74,77-80H2,1-22H3,(H,123,139)(H,124,145)(H,127,140)(H,128,143)(H,129,144)(H,130,146)(H,131,147)/t85-,86-,87+,88+,93-,94-,95-,96-,97-,98+,99+,104-,105-,106-,107?,108?,109?,110+,111+/m0/s1.

What are the key properties of (2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide?

(2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide has a molecular weight of 2381.11 g/mol, XLogP of 10.18, 86 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethyl]-2,6-bis[3-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide is sourced from PubChem (CID 155196772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).