(2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C33H45N5O13 — CID 177314733

About (2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

(2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 177314733) has the molecular formula C33H45N5O13 and a molecular weight of 719.74 g/mol. Its IUPAC name is (2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 177314733
• Molecular Formula: C33H45N5O13
• Molecular Weight: 719.74 g/mol
• Exact Mass: 719.30
• IUPAC Name: (2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: C[C@H]1CN(C(=O)OCc2ccc(OC3C[C@@H](O)C[C@@H](C(=O)O)O3)c(NC(=O)CCNC(=O)CCOCCOCCN3C(=O)C=CC3=O)c2)CCN1
• InChI: InChI=1S/C33H45N5O13/c1-21-19-37(10-9-34-21)33(46)49-20-22-2-3-25(50-31-18-23(39)17-26(51-31)32(44)45)24(16-22)36-28(41)6-8-35-27(40)7-12-47-14-15-48-13-11-38-29(42)4-5-30(38)43/h2-5,16,21,23,26,31,34,39H,6-15,17-20H2,1H3,(H,35,40)(H,36,41)(H,44,45)/t21-,23-,26-,31?/m0/s1
• InChIKey: DYQFLALLAVGXRM-HZJWJOHXSA-N
• XLogP: -0.26
• TPSA: 231.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.74
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 177314733) is (2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is C[C@H]1CN(C(=O)OCc2ccc(OC3C[C@@H](O)C[C@@H](C(=O)O)O3)c(NC(=O)CCNC(=O)CCOCCOCCN3C(=O)C=CC3=O)c2)CCN1.

What is the InChIKey of (2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is DYQFLALLAVGXRM-HZJWJOHXSA-N. The full InChI is InChI=1S/C33H45N5O13/c1-21-19-37(10-9-34-21)33(46)49-20-22-2-3-25(50-31-18-23(39)17-26(51-31)32(44)45)24(16-22)36-28(41)6-8-35-27(40)7-12-47-14-15-48-13-11-38-29(42)4-5-30(38)43/h2-5,16,21,23,26,31,34,39H,6-15,17-20H2,1H3,(H,35,40)(H,36,41)(H,44,45)/t21-,23-,26-,31?/m0/s1.

What are the key properties of (2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

(2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 719.74 g/mol, XLogP of -0.26, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 177314733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).