2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C122H224N6O42S — CID 162073537

About 2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 162073537) has the molecular formula C122H224N6O42S and a molecular weight of 2479.20 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 162073537
• Molecular Formula: C122H224N6O42S
• Molecular Weight: 2479.20 g/mol
• Exact Mass: 2477.53
• IUPAC Name: 2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)[C@H](NC(=O)CCCC(C)(C)C)C(=O)C[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)C(=O)C(C)(C)C.COCCOCCOCCOCCOCCOCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)[C@@H](NC(=O)CCCC(=O)C(C)(C)C)C(C)C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C84H153N3O30.C38H71N3O12S/c1-72(2)80(87-79(91)18-15-17-77(89)83(3,4)5)76(88)70-74(81(92)86-75-21-19-73(20-22-75)71-117-82(93)84(6,7)8)16-11-12-24-85-78(90)23-27-97-32-35-101-40-43-105-47-49-107-51-53-109-55-57-111-59-61-113-63-65-115-67-69-116-68-66-114-64-62-112-60-58-110-56-54-108-52-50-106-48-46-104-42-39-100-34-31-96-26-14-10-13-25-95-30-33-99-38-41-103-45-44-102-37-36-98-29-28-94-9;1-29(2)35(41-34(45)13-11-16-37(3,4)5)31(42)28-30(36(46)38(6,7)8)12-9-10-17-39-32(43)14-19-50-21-23-52-25-26-53-24-22-51-20-15-33(44)40-18-27-54(47,48)49/h19-22,72,74,80H,10-18,23-71H2,1-9H3,(H,85,90)(H,86,92)(H,87,91);29-30,35H,9-28H2,1-8H3,(H,39,43)(H,40,44)(H,41,45)(H,47,48,49)/t74-,80+;30-,35+/m11/s1
• InChIKey: ZBKGKLPYCMFAAO-MOJRLMPASA-N
• XLogP: 10.75
• TPSA: 572.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 122
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2479.20
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of 2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 162073537) is 2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for 2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)[C@H](NC(=O)CCCC(C)(C)C)C(=O)C[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)C(=O)C(C)(C)C.COCCOCCOCCOCCOCCOCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)[C@@H](NC(=O)CCCC(=O)C(C)(C)C)C(C)C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of 2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is ZBKGKLPYCMFAAO-MOJRLMPASA-N. The full InChI is InChI=1S/C84H153N3O30.C38H71N3O12S/c1-72(2)80(87-79(91)18-15-17-77(89)83(3,4)5)76(88)70-74(81(92)86-75-21-19-73(20-22-75)71-117-82(93)84(6,7)8)16-11-12-24-85-78(90)23-27-97-32-35-101-40-43-105-47-49-107-51-53-109-55-57-111-59-61-113-63-65-115-67-69-116-68-66-114-64-62-112-60-58-110-56-54-108-52-50-106-48-46-104-42-39-100-34-31-96-26-14-10-13-25-95-30-33-99-38-41-103-45-44-102-37-36-98-29-28-94-9;1-29(2)35(41-34(45)13-11-16-37(3,4)5)31(42)28-30(36(46)38(6,7)8)12-9-10-17-39-32(43)14-19-50-21-23-52-25-26-53-24-22-51-20-15-33(44)40-18-27-54(47,48)49/h19-22,72,74,80H,10-18,23-71H2,1-9H3,(H,85,90)(H,86,92)(H,87,91);29-30,35H,9-28H2,1-8H3,(H,39,43)(H,40,44)(H,41,45)(H,47,48,49)/t74-,80+;30-,35+/m11/s1.

What are the key properties of 2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 2479.20 g/mol, XLogP of 10.75, 122 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[3-[[(5R,8S)-8-(5,5-dimethylhexanoylamino)-5-(2,2-dimethylpropanoyl)-9-methyl-7-oxodecyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid;[4-[[(2R,5S)-5-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162073537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).