[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate

C53H73N7O16 — CID 161364931

About [4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate

[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 161364931) has the molecular formula C53H73N7O16 and a molecular weight of 1064.20 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 161364931
• Molecular Formula: C53H73N7O16
• Molecular Weight: 1064.20 g/mol
• Exact Mass: 1063.51
• IUPAC Name: [4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
• SMILES: C=C1C[C@@H](C2OCCN2C(=O)OCc2ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc2)N(C(=O)c2cc(OC)c(OCC)cc2N)C1
• InChI: InChI=1S/C53H73N7O16/c1-7-74-44-31-40(54)39(30-43(44)69-6)51(67)60-32-35(4)28-41(60)52-59(18-21-75-52)53(68)76-33-37-8-10-38(11-9-37)56-50(66)36(5)29-42(61)49(34(2)3)57-46(63)15-19-70-22-24-72-26-27-73-25-23-71-20-16-55-45(62)14-17-58-47(64)12-13-48(58)65/h8-13,30-31,34,36,41,49,52H,4,7,14-29,32-33,54H2,1-3,5-6H3,(H,55,62)(H,56,66)(H,57,63)/t36-,41+,49+,52?/m1/s1
• InChIKey: GYPDUSZKPFSITL-KOHZFFCOSA-N
• XLogP: 3.00
• TPSA: 282.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.20
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (CID 161364931) is [4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is C=C1C[C@@H](C2OCCN2C(=O)OCc2ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc2)N(C(=O)c2cc(OC)c(OCC)cc2N)C1.

What is the InChIKey of [4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is GYPDUSZKPFSITL-KOHZFFCOSA-N. The full InChI is InChI=1S/C53H73N7O16/c1-7-74-44-31-40(54)39(30-43(44)69-6)51(67)60-32-35(4)28-41(60)52-59(18-21-75-52)53(68)76-33-37-8-10-38(11-9-37)56-50(66)36(5)29-42(61)49(34(2)3)57-46(63)15-19-70-22-24-72-26-27-73-25-23-71-20-16-55-45(62)14-17-58-47(64)12-13-48(58)65/h8-13,30-31,34,36,41,49,52H,4,7,14-29,32-33,54H2,1-3,5-6H3,(H,55,62)(H,56,66)(H,57,63)/t36-,41+,49+,52?/m1/s1.

What are the key properties of [4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

[4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 1064.20 g/mol, XLogP of 3.00, 32 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S)-1-(2-amino-4-ethoxy-5-methoxybenzoyl)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 161364931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).