2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C82H130N8O18S — CID 158972500

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 158972500) has the molecular formula C82H130N8O18S and a molecular weight of 1548.05 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 158972500
• Molecular Formula: C82H130N8O18S
• Molecular Weight: 1548.05 g/mol
• Exact Mass: 1546.92
• IUPAC Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CCCSC1CC(=O)C(CCCCCC(=O)N[C@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc2ccc(CCC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)C([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCOCCOCCOC)OC)C(C)C)C(C)C)cc2)C(C)C)C1=O
• InChI: InChI=1S/C82H130N8O18S/c1-16-46-109-69-50-65(91)61(76(69)97)29-22-19-23-31-70(94)87-73(53(5)6)66(92)48-59(28-24-38-84-82(83)102)79(99)85-60-35-32-57(33-36-60)34-37-71(95)88(11)74(54(7)8)67(93)49-62(52(3)4)80(100)89(12)75(55(9)17-2)68(104-14)51-72(96)90-39-25-30-64(90)77(105-15)56(10)78(98)86-63(47-58-26-20-18-21-27-58)81(101)108-45-44-107-43-42-106-41-40-103-13/h18,20-21,26-27,32-33,35-36,52-56,59,61-64,68-69,73-75,77H,16-17,19,22-25,28-31,34,37-51H2,1-15H3,(H,85,99)(H,86,98)(H,87,94)(H3,83,84,102)/t55-,56+,59?,61?,62-,63-,64-,68+,69?,73-,74-,75?,77+/m0/s1
• InChIKey: BIUVUSKHBUNHEN-IWVPJRKMSA-N
• XLogP: 8.93
• TPSA: 344.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 54
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1548.05
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 158972500) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is CCCSC1CC(=O)C(CCCCCC(=O)N[C@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc2ccc(CCC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)C([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCOCCOCCOC)OC)C(C)C)C(C)C)cc2)C(C)C)C1=O.

What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is BIUVUSKHBUNHEN-IWVPJRKMSA-N. The full InChI is InChI=1S/C82H130N8O18S/c1-16-46-109-69-50-65(91)61(76(69)97)29-22-19-23-31-70(94)87-73(53(5)6)66(92)48-59(28-24-38-84-82(83)102)79(99)85-60-35-32-57(33-36-60)34-37-71(95)88(11)74(54(7)8)67(93)49-62(52(3)4)80(100)89(12)75(55(9)17-2)68(104-14)51-72(96)90-39-25-30-64(90)77(105-15)56(10)78(98)86-63(47-58-26-20-18-21-27-58)81(101)108-45-44-107-43-42-106-41-40-103-13/h18,20-21,26-27,32-33,35-36,52-56,59,61-64,68-69,73-75,77H,16-17,19,22-25,28-31,34,37-51H2,1-15H3,(H,85,99)(H,86,98)(H,87,94)(H3,83,84,102)/t55-,56+,59?,61?,62-,63-,64-,68+,69?,73-,74-,75?,77+/m0/s1.

What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 1548.05 g/mol, XLogP of 8.93, 54 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[3-[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxo-3-propylsulfanylcyclopentyl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]propanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 158972500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).