(3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid

C46H60N4O14 — CID 174300245

About (3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid

(3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid (PubChem CID 174300245) has the molecular formula C46H60N4O14 and a molecular weight of 893.00 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid
• PubChem CID: 174300245
• Molecular Formula: C46H60N4O14
• Molecular Weight: 893.00 g/mol
• Exact Mass: 892.41
• IUPAC Name: (3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid
• SMILES: CCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)O[C@]1(CC)C(=O)OCC(C(C)=O)=C1/C=C(\C)c1nc2cc3c(cc2cc1CC)OCO3)C(C)C
• InChI: InChI=1S/C46H60N4O14/c1-8-15-59-17-18-60-16-13-38(52)47-34(23-39(53)54)43(56)50-14-11-12-35(50)42(55)49-40(26(4)5)44(57)64-46(10-3)32(31(28(7)51)24-61-45(46)58)19-27(6)41-29(9-2)20-30-21-36-37(63-25-62-36)22-33(30)48-41/h19-22,26,34-35,40H,8-18,23-25H2,1-7H3,(H,47,52)(H,49,55)(H,53,54)/b27-19+/t34-,35-,40?,46-/m0/s1
• InChIKey: IVQQXTULLMRXCL-IEQSCPABSA-N
• XLogP: 3.99
• TPSA: 235.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.00
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid?

The IUPAC name of (3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid (CID 174300245) is (3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid.

What is the SMILES notation for (3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid?

The canonical SMILES for (3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid is CCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)O[C@]1(CC)C(=O)OCC(C(C)=O)=C1/C=C(\C)c1nc2cc3c(cc2cc1CC)OCO3)C(C)C.

What is the InChIKey of (3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid?

The InChIKey is IVQQXTULLMRXCL-IEQSCPABSA-N. The full InChI is InChI=1S/C46H60N4O14/c1-8-15-59-17-18-60-16-13-38(52)47-34(23-39(53)54)43(56)50-14-11-12-35(50)42(55)49-40(26(4)5)44(57)64-46(10-3)32(31(28(7)51)24-61-45(46)58)19-27(6)41-29(9-2)20-30-21-36-37(63-25-62-36)22-33(30)48-41/h19-22,26,34-35,40H,8-18,23-25H2,1-7H3,(H,47,52)(H,49,55)(H,53,54)/b27-19+/t34-,35-,40?,46-/m0/s1.

What are the key properties of (3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid?

(3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid has a molecular weight of 893.00 g/mol, XLogP of 3.99, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2S)-2-[[1-[[(5S)-3-acetyl-5-ethyl-4-[(E)-2-(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)prop-1-enyl]-6-oxo-2H-pyran-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[3-(2-propoxyethoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 174300245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).